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AFOGVURHRPHMFJ-UHFFFAOYSA-N

C32H25ClF6N8S2 — CID 157099121

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C16H12ClF3N4S.C16H13F3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20;1-9-10(2)24-14(21-9)13-6-7-20-15(23-13)22-12-5-3-4-11(8-12)16(17,18)19/h3-7H,1-2H3,(H,21,23,24);3-8H,1-2H3,(H,20,22,23)
InChIKeyAFOGVURHRPHMFJ-UHFFFAOYSA-N
MW735.18 g/mol
LogP10.61
Rot. Bonds6

About AFOGVURHRPHMFJ-UHFFFAOYSA-N

AFOGVURHRPHMFJ-UHFFFAOYSA-N (PubChem CID 157099121) has the molecular formula C32H25ClF6N8S2 and a molecular weight of 735.18 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameAFOGVURHRPHMFJ-UHFFFAOYSA-N
PubChem CID157099121
Molecular FormulaC32H25ClF6N8S2
Molecular Weight735.18 g/mol
Exact Mass734.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C16H12ClF3N4S.C16H13F3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20;1-9-10(2)24-14(21-9)13-6-7-20-15(23-13)22-12-5-3-4-11(8-12)16(17,18)19/h3-7H,1-2H3,(H,21,23,24);3-8H,1-2H3,(H,20,22,23)
InChIKeyAFOGVURHRPHMFJ-UHFFFAOYSA-N
XLogP10.61
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.18
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of AFOGVURHRPHMFJ-UHFFFAOYSA-N?
The IUPAC name of AFOGVURHRPHMFJ-UHFFFAOYSA-N (CID 157099121) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for AFOGVURHRPHMFJ-UHFFFAOYSA-N?
The canonical SMILES for AFOGVURHRPHMFJ-UHFFFAOYSA-N is Cc1nc(-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)sc1C.Cc1nc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of AFOGVURHRPHMFJ-UHFFFAOYSA-N?
The InChIKey is AFOGVURHRPHMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4S.C16H13F3N4S/c1-8-9(2)25-14(22-8)13-5-6-21-15(24-13)23-10-3-4-12(17)11(7-10)16(18,19)20;1-9-10(2)24-14(21-9)13-6-7-20-15(23-13)22-12-5-3-4-11(8-12)16(17,18)19/h3-7H,1-2H3,(H,21,23,24);3-8H,1-2H3,(H,20,22,23).
What are the key properties of AFOGVURHRPHMFJ-UHFFFAOYSA-N?
AFOGVURHRPHMFJ-UHFFFAOYSA-N has a molecular weight of 735.18 g/mol, XLogP of 10.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for AFOGVURHRPHMFJ-UHFFFAOYSA-N is sourced from PubChem (CID 157099121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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