5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

C20H19Cl2F3N4OS — CID 144699930

IUPAC5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl
InChIInChI=1S/C20H19Cl2F3N4OS/c1-2-3-16-17(21)18(28-12-27-16)29(11-15-10-26-19(22)31-15)9-8-13-4-6-14(7-5-13)30-20(23,24)25/h4-7,10,12H,2-3,8-9,11H2,1H3
InChIKeyBPPPXDSCKXIKEK-UHFFFAOYSA-N
MW491.37 g/mol
LogP6.34
Rot. Bonds9

About 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 144699930) has the molecular formula C20H19Cl2F3N4OS and a molecular weight of 491.37 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID144699930
Molecular FormulaC20H19Cl2F3N4OS
Molecular Weight491.37 g/mol
Exact Mass490.06
IUPAC Name5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl
InChIInChI=1S/C20H19Cl2F3N4OS/c1-2-3-16-17(21)18(28-12-27-16)29(11-15-10-26-19(22)31-15)9-8-13-4-6-14(7-5-13)30-20(23,24)25/h4-7,10,12H,2-3,8-9,11H2,1H3
InChIKeyBPPPXDSCKXIKEK-UHFFFAOYSA-N
XLogP6.34
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 144699930) is 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is CCCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2cnc(Cl)s2)c1Cl.
What is the InChIKey of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is BPPPXDSCKXIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4OS/c1-2-3-16-17(21)18(28-12-27-16)29(11-15-10-26-19(22)31-15)9-8-13-4-6-14(7-5-13)30-20(23,24)25/h4-7,10,12H,2-3,8-9,11H2,1H3.
What are the key properties of 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 491.37 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 144699930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).