1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112865510

IUPAC1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1
InChIInChI=1S/C21H22N4O/c1-14(2)18-9-4-5-10-19(18)25-21-12-20(22-13-23-21)24-17-8-6-7-16(11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyKFODLCSLZHKJMS-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.29
Rot. Bonds6

About 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112865510) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112865510
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1
InChIInChI=1S/C21H22N4O/c1-14(2)18-9-4-5-10-19(18)25-21-12-20(22-13-23-21)24-17-8-6-7-16(11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyKFODLCSLZHKJMS-UHFFFAOYSA-N
XLogP5.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865512
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038
1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866661
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
6-(3-acetylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109357655
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112865510) is 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is KFODLCSLZHKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14(2)18-9-4-5-10-19(18)25-21-12-20(22-13-23-21)24-17-8-6-7-16(11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112865510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).