2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide

C17H23N5O — CID 67003170

IUPAC2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H23N5O/c1-4-13(8-18)21-17-20-9-14(16(19)23)15(22-17)12-6-10(2)5-11(3)7-12/h5-7,9,13H,4,8,18H2,1-3H3,(H2,19,23)(H,20,21,22)/t13-/m1/s1
InChIKeyIXDRPQYSFFTWDH-CYBMUJFWSA-N
MW313.41 g/mol
LogP2.01
Rot. Bonds6

About 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide

2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 67003170) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
PubChem CID67003170
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H23N5O/c1-4-13(8-18)21-17-20-9-14(16(19)23)15(22-17)12-6-10(2)5-11(3)7-12/h5-7,9,13H,4,8,18H2,1-3H3,(H2,19,23)(H,20,21,22)/t13-/m1/s1
InChIKeyIXDRPQYSFFTWDH-CYBMUJFWSA-N
XLogP2.01
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide (CID 67003170) is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide is CC[C@H](CN)Nc1ncc(C(N)=O)c(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is IXDRPQYSFFTWDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O/c1-4-13(8-18)21-17-20-9-14(16(19)23)15(22-17)12-6-10(2)5-11(3)7-12/h5-7,9,13H,4,8,18H2,1-3H3,(H2,19,23)(H,20,21,22)/t13-/m1/s1.
What are the key properties of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide?
2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3,5-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67003170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).