2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C19H27N5O — CID 137263013

IUPAC2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCN3CCCCCC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C19H27N5O/c1-14-15(2)22-18(23-19(14)25)16-7-8-17(21-13-16)20-9-12-24-10-5-3-4-6-11-24/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21)(H,22,23,25)
InChIKeyDSCGLEFROBSBKS-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.74
Rot. Bonds5

About 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137263013) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137263013
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCN3CCCCCC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C19H27N5O/c1-14-15(2)22-18(23-19(14)25)16-7-8-17(21-13-16)20-9-12-24-10-5-3-4-6-11-24/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21)(H,22,23,25)
InChIKeyDSCGLEFROBSBKS-UHFFFAOYSA-N
XLogP2.74
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137263013) is 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(NCCN3CCCCCC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is DSCGLEFROBSBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-15(2)22-18(23-19(14)25)16-7-8-17(21-13-16)20-9-12-24-10-5-3-4-6-11-24/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21)(H,22,23,25).
What are the key properties of 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 341.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(azepan-1-yl)ethylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137263013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).