(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H28N6O2 — CID 125022388

IUPAC(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cc(C)nc(N)n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H28N6O2/c1-3-30-11-12-31(24(33)22-13-17(2)28-25(26)29-22)16-20(23(30)32)14-18-7-4-5-9-21(18)19-8-6-10-27-15-19/h4-10,13,15,20H,3,11-12,14,16H2,1-2H3,(H2,26,28,29)/t20-/m0/s1
InChIKeyYQGUXHUPOXAJJC-FQEVSTJZSA-N
MW444.54 g/mol
LogP2.59
Rot. Bonds5

About (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 125022388) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID125022388
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cc(C)nc(N)n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H28N6O2/c1-3-30-11-12-31(24(33)22-13-17(2)28-25(26)29-22)16-20(23(30)32)14-18-7-4-5-9-21(18)19-8-6-10-27-15-19/h4-10,13,15,20H,3,11-12,14,16H2,1-2H3,(H2,26,28,29)/t20-/m0/s1
InChIKeyYQGUXHUPOXAJJC-FQEVSTJZSA-N
XLogP2.59
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 125022388) is (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2cc(C)nc(N)n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is YQGUXHUPOXAJJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-30-11-12-31(24(33)22-13-17(2)28-25(26)29-22)16-20(23(30)32)14-18-7-4-5-9-21(18)19-8-6-10-27-15-19/h4-10,13,15,20H,3,11-12,14,16H2,1-2H3,(H2,26,28,29)/t20-/m0/s1.
What are the key properties of (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 125022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).