(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride

C19H26ClN5O3 — CID 137050019

IUPAC(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c2)n1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-4-13-9-15(25)24-18(23-13)12-6-5-7-14(8-12)22-16(26)10-21-19(27)17(20)11(2)3;/h5-9,11,17H,4,10,20H2,1-3H3,(H,21,27)(H,22,26)(H,23,24,25);1H/t17-;/m0./s1
InChIKeyUKQFGWCVERVBKX-LMOVPXPDSA-N
MW407.90 g/mol
LogP1.46
Rot. Bonds7

About (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride (PubChem CID 137050019) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
PubChem CID137050019
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c2)n1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-4-13-9-15(25)24-18(23-13)12-6-5-7-14(8-12)22-16(26)10-21-19(27)17(20)11(2)3;/h5-9,11,17H,4,10,20H2,1-3H3,(H,21,27)(H,22,26)(H,23,24,25);1H/t17-;/m0./s1
InChIKeyUKQFGWCVERVBKX-LMOVPXPDSA-N
XLogP1.46
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 137028911
2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 137028897
4-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methoxybutanamide
CID 137045988
N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 135994918
1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 137160874
3-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 137028902
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498
5-bromo-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzamide
CID 136961162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride (CID 137050019) is (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c2)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The InChIKey is UKQFGWCVERVBKX-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-4-13-9-15(25)24-18(23-13)12-6-5-7-14(8-12)22-16(26)10-21-19(27)17(20)11(2)3;/h5-9,11,17H,4,10,20H2,1-3H3,(H,21,27)(H,22,26)(H,23,24,25);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 137050019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).