[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C17H21N5O2 — CID 167743168

IUPAC[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1cc(C)nc(N2CCCN(C(=O)c3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-13-12-15(24-2)20-17(19-13)22-9-3-8-21(10-11-22)16(23)14-4-6-18-7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyVTWKAJOVSAUTJX-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.54
Rot. Bonds3

About [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 167743168) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID167743168
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1cc(C)nc(N2CCCN(C(=O)c3ccncc3)CC2)n1
InChIInChI=1S/C17H21N5O2/c1-13-12-15(24-2)20-17(19-13)22-9-3-8-21(10-11-22)16(23)14-4-6-18-7-5-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyVTWKAJOVSAUTJX-UHFFFAOYSA-N
XLogP1.54
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
CID 154781016
[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 24737037
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
1-[4-(4,6-dimethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 136542255
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
2-[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 146132286
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808590

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 167743168) is [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is COc1cc(C)nc(N2CCCN(C(=O)c3ccncc3)CC2)n1.
What is the InChIKey of [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is VTWKAJOVSAUTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-13-12-15(24-2)20-17(19-13)22-9-3-8-21(10-11-22)16(23)14-4-6-18-7-5-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 327.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 167743168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).