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

C16H20N6O4 — CID 59199511

IUPAC2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@H](C)C(N)=O)ncc2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H20N6O4/c1-8(13(17)23)20-16-19-7-12(14(18)24)15(22-16)21-9-4-10(25-2)6-11(5-9)26-3/h4-8H,1-3H3,(H2,17,23)(H2,18,24)(H2,19,20,21,22)/t8-/m1/s1
InChIKeyWTBHCSLCKVQYFB-MRVPVSSYSA-N
MW360.37 g/mol
LogP0.62
Rot. Bonds8

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

2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide (PubChem CID 59199511) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
PubChem CID59199511
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2nc(N[C@H](C)C(N)=O)ncc2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H20N6O4/c1-8(13(17)23)20-16-19-7-12(14(18)24)15(22-16)21-9-4-10(25-2)6-11(5-9)26-3/h4-8H,1-3H3,(H2,17,23)(H2,18,24)(H2,19,20,21,22)/t8-/m1/s1
InChIKeyWTBHCSLCKVQYFB-MRVPVSSYSA-N
XLogP0.62
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide (CID 59199511) is 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide is COc1cc(Nc2nc(N[C@H](C)C(N)=O)ncc2C(N)=O)cc(OC)c1.
What is the InChIKey of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is WTBHCSLCKVQYFB-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-8(13(17)23)20-16-19-7-12(14(18)24)15(22-16)21-9-4-10(25-2)6-11(5-9)26-3/h4-8H,1-3H3,(H2,17,23)(H2,18,24)(H2,19,20,21,22)/t8-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).