1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone

C17H23N5O — CID 59199728

IUPAC1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone
SMILESCC[C@H](N)[C@@H](C)Nc1ncc(C(C)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H23N5O/c1-4-15(18)11(2)20-17-19-10-14(12(3)23)16(22-17)21-13-8-6-5-7-9-13/h5-11,15H,4,18H2,1-3H3,(H2,19,20,21,22)/t11-,15+/m1/s1
InChIKeyZPZDFCBLTJRREH-ABAIWWIYSA-N
MW313.40 g/mol
LogP2.96
Rot. Bonds7

About 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone

1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone (PubChem CID 59199728) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone
PubChem CID59199728
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone
SMILESCC[C@H](N)[C@@H](C)Nc1ncc(C(C)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H23N5O/c1-4-15(18)11(2)20-17-19-10-14(12(3)23)16(22-17)21-13-8-6-5-7-9-13/h5-11,15H,4,18H2,1-3H3,(H2,19,20,21,22)/t11-,15+/m1/s1
InChIKeyZPZDFCBLTJRREH-ABAIWWIYSA-N
XLogP2.96
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832
4-anilino-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 53215040
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
5-amino-4-anilino-2-(butan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513627
2-(2-aminopropylamino)-4-(4-methylanilino)pyrimidine-5-carboxamide
CID 78119144
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
N-[3-[[5-acetyl-4-[[cyclopropyl(phenyl)methyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 90873122
2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide
CID 87233043
methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 143285064
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone (CID 59199728) is 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone is CC[C@H](N)[C@@H](C)Nc1ncc(C(C)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone?
The InChIKey is ZPZDFCBLTJRREH-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-4-15(18)11(2)20-17-19-10-14(12(3)23)16(22-17)21-13-8-6-5-7-9-13/h5-11,15H,4,18H2,1-3H3,(H2,19,20,21,22)/t11-,15+/m1/s1.
What are the key properties of 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone?
1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R,3S)-3-aminopentan-2-yl]amino]-4-anilinopyrimidin-5-yl]ethanone is sourced from PubChem (CID 59199728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).