N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide

C21H23N5O — CID 112865512

IUPACN-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1
InChIInChI=1S/C21H23N5O/c1-14(2)18-9-4-5-10-19(18)26-21-12-20(22-13-23-21)25-17-8-6-7-16(11-17)24-15(3)27/h4-14H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyNVTWKOHGCOGHPS-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.05
Rot. Bonds6

About N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112865512) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112865512
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1
InChIInChI=1S/C21H23N5O/c1-14(2)18-9-4-5-10-19(18)26-21-12-20(22-13-23-21)25-17-8-6-7-16(11-17)24-15(3)27/h4-14H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyNVTWKOHGCOGHPS-UHFFFAOYSA-N
XLogP5.05
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
N-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865645
N-[3-[[6-(propan-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112854630
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
N-[3-[[6-(2,5-dimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865208
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
N-[3-[[6-(2,6-dichloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866731
N-(3-acetamidophenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108954290

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 112865512) is N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1.
What is the InChIKey of N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is NVTWKOHGCOGHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14(2)18-9-4-5-10-19(18)26-21-12-20(22-13-23-21)25-17-8-6-7-16(11-17)24-15(3)27/h4-14H,1-3H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 361.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112865512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).