(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride

C13H25Cl2N5O2 — CID 154902595

IUPAC(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCC[C@@H](C)[C@H](NC)C(=O)NCCc1nc(N)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-4-8(2)12(15-3)13(20)16-6-5-10-17-9(14)7-11(19)18-10;;/h7-8,12,15H,4-6H2,1-3H3,(H,16,20)(H3,14,17,18,19);2*1H/t8-,12+;;/m1../s1
InChIKeyXZVCVAHUAZPIBT-KHEMJLMASA-N
MW354.28 g/mol
LogP0.49
Rot. Bonds7

About (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride

(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride (PubChem CID 154902595) has the molecular formula C13H25Cl2N5O2 and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride
PubChem CID154902595
Molecular FormulaC13H25Cl2N5O2
Molecular Weight354.28 g/mol
Exact Mass353.14
IUPAC Name(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride
SMILESCC[C@@H](C)[C@H](NC)C(=O)NCCc1nc(N)cc(=O)[nH]1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-4-8(2)12(15-3)13(20)16-6-5-10-17-9(14)7-11(19)18-10;;/h7-8,12,15H,4-6H2,1-3H3,(H,16,20)(H3,14,17,18,19);2*1H/t8-,12+;;/m1../s1
InChIKeyXZVCVAHUAZPIBT-KHEMJLMASA-N
XLogP0.49
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride with MolForge

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Related Compounds

N~1~-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-L-norvalinamide
CID 136664961
N~2~-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-L-isoleucinamide
CID 74242020
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)propanamide
CID 114581630
2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 114585077
N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 136233486
N~1~-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-N~2~-methyl-L-alloisoleucinamide
CID 136665307
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136784833
3-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanamide
CID 136784836
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784839
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784844
4-[(2-oxopiperidin-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016353
(2S)-N-[2-(4-Amino-6-hydroxypyrimidin-2-YL)ethyl]-1-isopropylpyrrolidine-2-carboxamide
CID 137092343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The IUPAC name of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride (CID 154902595) is (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride.
What is the SMILES notation for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The canonical SMILES for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride is CC[C@@H](C)[C@H](NC)C(=O)NCCc1nc(N)cc(=O)[nH]1.Cl.Cl.
What is the InChIKey of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
The InChIKey is XZVCVAHUAZPIBT-KHEMJLMASA-N. The full InChI is InChI=1S/C13H23N5O2.2ClH/c1-4-8(2)12(15-3)13(20)16-6-5-10-17-9(14)7-11(19)18-10;;/h7-8,12,15H,4-6H2,1-3H3,(H,16,20)(H3,14,17,18,19);2*1H/t8-,12+;;/m1../s1.
What are the key properties of (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride?
(2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride has a molecular weight of 354.28 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-methyl-2-(methylamino)pentanamide;dihydrochloride is sourced from PubChem (CID 154902595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).