4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158653871) has the molecular formula C72H53Cl4F5N18O3S and a molecular weight of 1487.21 g/mol. Its IUPAC name is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name	4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID	158653871
Molecular Formula	C72H53Cl4F5N18O3S
Molecular Weight	1487.21 g/mol
Exact Mass	1484.29
IUPAC Name	4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILES	Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Cc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1
InChI	InChI=1S/C20H12F4N4O.C19H13ClFN5O.C17H16N4OS.C16H12Cl3N5/c21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;17-12-6-10(22-15-8-14(19)23-16(20)24-15)7-13(18)11(12)5-9-1-3-21-4-2-9/h1-11H,(H,26,27,28);1-10H,(H3,22,24,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-4,6-8H,5H2,(H3,20,22,23,24)
InChIKey	IBWRHAFNHFSTNF-UHFFFAOYSA-N
XLogP	19.37
TPSA	306.66 Å²
H-Bond Donors	8
H-Bond Acceptors	22
Rotatable Bonds	16
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1487.21
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Analyze 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 158653871) is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Nc2cc(Cl)c(Cc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.

What is the InChIKey of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is IBWRHAFNHFSTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O.C19H13ClFN5O.C17H16N4OS.C16H12Cl3N5/c21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16;20-17-9-18(26-19(22)25-17)24-12-4-5-16(14(21)8-12)27-15-3-1-2-11-10-23-7-6-13(11)15;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;17-12-6-10(22-15-8-14(19)23-16(20)24-15)7-13(18)11(12)5-9-1-3-21-4-2-9/h1-11H,(H,26,27,28);1-10H,(H3,22,24,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-4,6-8H,5H2,(H3,20,22,23,24).

What are the key properties of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?

Where does this data come from?

All data for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;6-chloro-4-N-[3,5-dichloro-4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;6-chloro-4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4-diamine;N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158653871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).