4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid

C18H22ClN5O4 — CID 154918620

IUPAC4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
SMILESCc1nc(CN2CCCN(C(=O)c3ccncc3Cl)CC2)cc(=O)[nH]1.O=CO
InChIInChI=1S/C17H20ClN5O2.CH2O2/c1-12-20-13(9-16(24)21-12)11-22-5-2-6-23(8-7-22)17(25)14-3-4-19-10-15(14)18;2-1-3/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,24);1H,(H,2,3)
InChIKeyCAHFRSARYFEEDR-UHFFFAOYSA-N
MW407.86 g/mol
LogP1.18
Rot. Bonds3

About 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid

4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid (PubChem CID 154918620) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid.

Molecular Properties

Compound Name4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
PubChem CID154918620
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
SMILESCc1nc(CN2CCCN(C(=O)c3ccncc3Cl)CC2)cc(=O)[nH]1.O=CO
InChIInChI=1S/C17H20ClN5O2.CH2O2/c1-12-20-13(9-16(24)21-12)11-22-5-2-6-23(8-7-22)17(25)14-3-4-19-10-15(14)18;2-1-3/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,24);1H,(H,2,3)
InChIKeyCAHFRSARYFEEDR-UHFFFAOYSA-N
XLogP1.18
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid with MolForge

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Related Compounds

(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918701
4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 137345096
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
(3-chloro-4-pyridinyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118790896
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 91648718
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The IUPAC name of 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid (CID 154918620) is 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid.
What is the SMILES notation for 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The canonical SMILES for 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid is Cc1nc(CN2CCCN(C(=O)c3ccncc3Cl)CC2)cc(=O)[nH]1.O=CO.
What is the InChIKey of 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
The InChIKey is CAHFRSARYFEEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2.CH2O2/c1-12-20-13(9-16(24)21-12)11-22-5-2-6-23(8-7-22)17(25)14-3-4-19-10-15(14)18;2-1-3/h3-4,9-10H,2,5-8,11H2,1H3,(H,20,21,24);1H,(H,2,3).
What are the key properties of 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid?
4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid has a molecular weight of 407.86 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid is sourced from PubChem (CID 154918620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).