(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone

C16H19N5O — CID 110131426

IUPAC(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(-c3cncnc3)n2)CC1
InChIInChI=1S/C16H19N5O/c1-20-6-3-7-21(9-8-20)16(22)15-5-2-4-14(19-15)13-10-17-12-18-11-13/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyYPLAJMLMYXHIIH-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.32
Rot. Bonds2

About (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone

(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone (PubChem CID 110131426) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone
PubChem CID110131426
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(-c3cncnc3)n2)CC1
InChIInChI=1S/C16H19N5O/c1-20-6-3-7-21(9-8-20)16(22)15-5-2-4-14(19-15)13-10-17-12-18-11-13/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyYPLAJMLMYXHIIH-UHFFFAOYSA-N
XLogP1.32
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-1,4-diazepan-1-yl)-[6-(propylamino)-2-pyridinyl]methanone
CID 62240932
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 110148966
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 124942858
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
[3-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 110151388
[6-(2,3-dimethylphenyl)pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 50948310
(4-methylpiperazin-1-yl)-(6-naphthalen-1-ylpyrazin-2-yl)methanone
CID 119060088
(4-methylpiperazin-1-yl)-[6-(2-methylpropyl)-2-pyridinyl]methanone
CID 178019569
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
[3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 110120041
N-(4-acetamidophenyl)-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-2-carboxamide
CID 117079357

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone (CID 110131426) is (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone is CN1CCCN(C(=O)c2cccc(-c3cncnc3)n2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone?
The InChIKey is YPLAJMLMYXHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-20-6-3-7-21(9-8-20)16(22)15-5-2-4-14(19-15)13-10-17-12-18-11-13/h2,4-5,10-12H,3,6-9H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone has a molecular weight of 297.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(6-pyrimidin-5-yl-2-pyridinyl)methanone is sourced from PubChem (CID 110131426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).