(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate

C17H20N4O2 — CID 138562095

IUPAC(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate
SMILESCNc1cc(C)nc(Nc2cccc(C(=O)OC3CC3C)c2)n1
InChIInChI=1S/C17H20N4O2/c1-10-7-14(10)23-16(22)12-5-4-6-13(9-12)20-17-19-11(2)8-15(18-3)21-17/h4-6,8-10,14H,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyVVYAYMXSYUYZBC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.14
Rot. Bonds5

About (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate

(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 138562095) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID138562095
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate
SMILESCNc1cc(C)nc(Nc2cccc(C(=O)OC3CC3C)c2)n1
InChIInChI=1S/C17H20N4O2/c1-10-7-14(10)23-16(22)12-5-4-6-13(9-12)20-17-19-11(2)8-15(18-3)21-17/h4-6,8-10,14H,7H2,1-3H3,(H2,18,19,20,21)
InChIKeyVVYAYMXSYUYZBC-UHFFFAOYSA-N
XLogP3.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate (CID 138562095) is (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate is CNc1cc(C)nc(Nc2cccc(C(=O)OC3CC3C)c2)n1.
What is the InChIKey of (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is VVYAYMXSYUYZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-7-14(10)23-16(22)12-5-4-6-13(9-12)20-17-19-11(2)8-15(18-3)21-17/h4-6,8-10,14H,7H2,1-3H3,(H2,18,19,20,21).
What are the key properties of (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate?
(2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl) 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 138562095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).