2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide

C21H22N6O3 — CID 59199811

IUPAC2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)c3cccc(O)c3)ncc2C(N)=O)c1
InChIInChI=1S/C21H22N6O3/c1-11-6-12(2)8-14(7-11)25-20-16(18(22)29)10-24-21(27-20)26-17(19(23)30)13-4-3-5-15(28)9-13/h3-10,17,28H,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyXBWZPKZQOJJMJE-QGZVFWFLSA-N
MW406.45 g/mol
LogP2.28
Rot. Bonds7

About 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide

2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide (PubChem CID 59199811) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
PubChem CID59199811
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide
SMILESCc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)c3cccc(O)c3)ncc2C(N)=O)c1
InChIInChI=1S/C21H22N6O3/c1-11-6-12(2)8-14(7-11)25-20-16(18(22)29)10-24-21(27-20)26-17(19(23)30)13-4-3-5-15(28)9-13/h3-10,17,28H,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyXBWZPKZQOJJMJE-QGZVFWFLSA-N
XLogP2.28
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide (CID 59199811) is 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide is Cc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)c3cccc(O)c3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
The InChIKey is XBWZPKZQOJJMJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-11-6-12(2)8-14(7-11)25-20-16(18(22)29)10-24-21(27-20)26-17(19(23)30)13-4-3-5-15(28)9-13/h3-10,17,28H,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide?
2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-amino-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).