N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide

C22H22N8O — CID 122325694

IUPACN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2)n1
InChIInChI=1S/C22H22N8O/c1-3-23-22-25-15(2)13-20(28-22)26-16-9-11-17(12-10-16)27-21(31)19-14-24-30(29-19)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,27,31)(H2,23,25,26,28)
InChIKeyYUIHSMJFUNTSHC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide

N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide (PubChem CID 122325694) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide
PubChem CID122325694
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2)n1
InChIInChI=1S/C22H22N8O/c1-3-23-22-25-15(2)13-20(28-22)26-16-9-11-17(12-10-16)27-21(31)19-14-24-30(29-19)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,27,31)(H2,23,25,26,28)
InChIKeyYUIHSMJFUNTSHC-UHFFFAOYSA-N
XLogP3.79
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 122287779
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenylbutanamide
CID 122325653
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122325764
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122325725
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]indolizine-2-carboxamide
CID 122325822
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
CID 53047962
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122325817
5-cyclopropyl-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1,2-oxazole-3-carboxamide
CID 122325758
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122325741
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 122325693

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide (CID 122325694) is N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide is CCNc1nc(C)cc(Nc2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2)n1.
What is the InChIKey of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is YUIHSMJFUNTSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-3-23-22-25-15(2)13-20(28-22)26-16-9-11-17(12-10-16)27-21(31)19-14-24-30(29-19)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,27,31)(H2,23,25,26,28).
What are the key properties of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide?
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 122325694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).