N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

C26H31ClN6O3 — CID 154658627

IUPACN-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2Cl)ncn1)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C26H31ClN6O3/c27-21-7-6-19(36-15-18-8-10-35-11-9-18)13-20(21)22-14-23(29-16-28-22)31-26(34)25-30-24(32-33-25)12-17-4-2-1-3-5-17/h6-7,13-14,16-18H,1-5,8-12,15H2,(H,30,32,33)(H,28,29,31,34)
InChIKeyQVCQDMXETMHQPW-UHFFFAOYSA-N
MW511.03 g/mol
LogP5.10
Rot. Bonds8

About N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658627) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658627
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC NameN-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2Cl)ncn1)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C26H31ClN6O3/c27-21-7-6-19(36-15-18-8-10-35-11-9-18)13-20(21)22-14-23(29-16-28-22)31-26(34)25-30-24(32-33-25)12-17-4-2-1-3-5-17/h6-7,13-14,16-18H,1-5,8-12,15H2,(H,30,32,33)(H,28,29,31,34)
InChIKeyQVCQDMXETMHQPW-UHFFFAOYSA-N
XLogP5.10
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659051
5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175359483
N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 175154796
N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154659060
N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658594
5-benzyl-N-[6-[5-[2-(oxan-4-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659010
N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658795
5-[(2-fluorophenyl)methyl]-N-[4-[5-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658654
5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175151125
5-(cyclopentylmethyl)-N-[4-[5-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658659
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 175151082

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 154658627) is N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cc(-c2cc(OCC3CCOCC3)ccc2Cl)ncn1)c1n[nH]c(CC2CCCCC2)n1.
What is the InChIKey of N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QVCQDMXETMHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c27-21-7-6-19(36-15-18-8-10-35-11-9-18)13-20(21)22-14-23(29-16-28-22)31-26(34)25-30-24(32-33-25)12-17-4-2-1-3-5-17/h6-7,13-14,16-18H,1-5,8-12,15H2,(H,30,32,33)(H,28,29,31,34).
What are the key properties of N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).