2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide

C21H22N6O4 — CID 59199817

IUPAC2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H](C(N)=O)c3ccccc3)ncc2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H22N6O4/c1-30-14-8-13(9-15(10-14)31-2)25-20-16(18(22)28)11-24-21(27-20)26-17(19(23)29)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H2,22,28)(H2,23,29)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyJVGGCHNJCUBYTN-QGZVFWFLSA-N
MW422.45 g/mol
LogP1.97
Rot. Bonds9

About 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide

2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide (PubChem CID 59199817) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
PubChem CID59199817
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H](C(N)=O)c3ccccc3)ncc2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H22N6O4/c1-30-14-8-13(9-15(10-14)31-2)25-20-16(18(22)28)11-24-21(27-20)26-17(19(23)29)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H2,22,28)(H2,23,29)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyJVGGCHNJCUBYTN-QGZVFWFLSA-N
XLogP1.97
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
CID 59199511
2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide
CID 67477032
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-anilino-2-[(2,3-dimethoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 71237726
2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 70832990
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 46185385
methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
CID 106997695
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
2-[(2-amino-3-methoxypropyl)amino]-4-[(6-methoxynaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 67002566
2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide (CID 59199817) is 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide is COc1cc(Nc2nc(N[C@@H](C(N)=O)c3ccccc3)ncc2C(N)=O)cc(OC)c1.
What is the InChIKey of 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is JVGGCHNJCUBYTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-30-14-8-13(9-15(10-14)31-2)25-20-16(18(22)28)11-24-21(27-20)26-17(19(23)29)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H2,22,28)(H2,23,29)(H2,24,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).