2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide

C18H24N6O2 — CID 87233043

IUPAC2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide
SMILESCCc1cccc(Nc2nc(NC(C=O)C(C)CN)ncc2C(N)=O)c1
InChIInChI=1S/C18H24N6O2/c1-3-12-5-4-6-13(7-12)22-17-14(16(20)26)9-21-18(24-17)23-15(10-25)11(2)8-19/h4-7,9-11,15H,3,8,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyKHESIJHDKJJPBQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.46
Rot. Bonds9

About 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide

2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide (PubChem CID 87233043) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide
PubChem CID87233043
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide
SMILESCCc1cccc(Nc2nc(NC(C=O)C(C)CN)ncc2C(N)=O)c1
InChIInChI=1S/C18H24N6O2/c1-3-12-5-4-6-13(7-12)22-17-14(16(20)26)9-21-18(24-17)23-15(10-25)11(2)8-19/h4-7,9-11,15H,3,8,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyKHESIJHDKJJPBQ-UHFFFAOYSA-N
XLogP1.46
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 67184553
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
2-amino-5-(3-ethylanilino)pyridine-4-carboxamide
CID 114194765
3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
CID 18460852
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 46185385
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide (CID 87233043) is 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide is CCc1cccc(Nc2nc(NC(C=O)C(C)CN)ncc2C(N)=O)c1.
What is the InChIKey of 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide?
The InChIKey is KHESIJHDKJJPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-12-5-4-6-13(7-12)22-17-14(16(20)26)9-21-18(24-17)23-15(10-25)11(2)8-19/h4-7,9-11,15H,3,8,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24).
What are the key properties of 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide?
2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 87233043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).