(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide

C15H21N5O4 — CID 124962226

IUPAC(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cc(C)[nH]c(=O)n2)C1
InChIInChI=1S/C15H21N5O4/c1-9-6-12(18-15(24)17-9)14(23)20-5-4-19(10(2)21)7-11(8-20)13(22)16-3/h6,11H,4-5,7-8H2,1-3H3,(H,16,22)(H,17,18,24)/t11-/m0/s1
InChIKeyHHHOGYVTWJMUSC-NSHDSACASA-N
MW335.36 g/mol
LogP-1.26
Rot. Bonds2

About (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124962226) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124962226
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cc(C)[nH]c(=O)n2)C1
InChIInChI=1S/C15H21N5O4/c1-9-6-12(18-15(24)17-9)14(23)20-5-4-19(10(2)21)7-11(8-20)13(22)16-3/h6,11H,4-5,7-8H2,1-3H3,(H,16,22)(H,17,18,24)/t11-/m0/s1
InChIKeyHHHOGYVTWJMUSC-NSHDSACASA-N
XLogP-1.26
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide (CID 124962226) is (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cc(C)[nH]c(=O)n2)C1.
What is the InChIKey of (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is HHHOGYVTWJMUSC-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O4/c1-9-6-12(18-15(24)17-9)14(23)20-5-4-19(10(2)21)7-11(8-20)13(22)16-3/h6,11H,4-5,7-8H2,1-3H3,(H,16,22)(H,17,18,24)/t11-/m0/s1.
What are the key properties of (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 335.36 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-N-methyl-4-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124962226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).