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

C21H23N5O — CID 112903173

IUPACN-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(Nc3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C21H23N5O/c1-14(2)16-7-9-17(10-8-16)25-21-22-12-11-20(26-21)24-19-6-4-5-18(13-19)23-15(3)27/h4-14H,1-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyWIRMMENOPFLYJL-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.05
Rot. Bonds6

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

N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112903173) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112903173
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ccnc(Nc3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C21H23N5O/c1-14(2)16-7-9-17(10-8-16)25-21-22-12-11-20(26-21)24-19-6-4-5-18(13-19)23-15(3)27/h4-14H,1-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyWIRMMENOPFLYJL-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

N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112900295
N-[4-[[4-(3,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905832
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
N-[3-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112904405
N-[3-[[4-[[(2S)-2-methyl-3-methylidenepent-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098837

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 112903173) is N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ccnc(Nc3ccc(C(C)C)cc3)n2)c1.
What is the InChIKey of N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is WIRMMENOPFLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14(2)16-7-9-17(10-8-16)25-21-22-12-11-20(26-21)24-19-6-4-5-18(13-19)23-15(3)27/h4-14H,1-3H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[2-(4-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-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112903173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).