1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea

C22H19ClF3N9O — CID 25128679

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
SMILESCNc1cc(-n2ncnc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C22H19ClF3N9O/c1-12-3-4-14(33-21(36)32-13-5-6-16(23)15(7-13)22(24,25)26)8-17(12)34-20-30-11-31-35(20)19-9-18(27-2)28-10-29-19/h3-11H,1-2H3,(H,27,28,29)(H,30,31,34)(H2,32,33,36)
InChIKeyPSJZNMQBCSHKRO-UHFFFAOYSA-N
MW517.90 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (PubChem CID 25128679) has the molecular formula C22H19ClF3N9O and a molecular weight of 517.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
PubChem CID25128679
Molecular FormulaC22H19ClF3N9O
Molecular Weight517.90 g/mol
Exact Mass517.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
SMILESCNc1cc(-n2ncnc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C22H19ClF3N9O/c1-12-3-4-14(33-21(36)32-13-5-6-16(23)15(7-13)22(24,25)26)8-17(12)34-20-30-11-31-35(20)19-9-18(27-2)28-10-29-19/h3-11H,1-2H3,(H,27,28,29)(H,30,31,34)(H2,32,33,36)
InChIKeyPSJZNMQBCSHKRO-UHFFFAOYSA-N
XLogP5.47
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.90
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (CID 25128679) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is CNc1cc(-n2ncnc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The InChIKey is PSJZNMQBCSHKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N9O/c1-12-3-4-14(33-21(36)32-13-5-6-16(23)15(7-13)22(24,25)26)8-17(12)34-20-30-11-31-35(20)19-9-18(27-2)28-10-29-19/h3-11H,1-2H3,(H,27,28,29)(H,30,31,34)(H2,32,33,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea has a molecular weight of 517.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 25128679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).