1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one

C19H28N6O — CID 56905757

IUPAC1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCCNc1nc(N(C)C)nc2c1CCNCC2
InChIInChI=1S/C19H28N6O/c1-14-6-4-7-17(26)25(14)13-5-10-21-18-15-8-11-20-12-9-16(15)22-19(23-18)24(2)3/h4,6-7,20H,5,8-13H2,1-3H3,(H,21,22,23)
InChIKeyUQNPEQOCHFDDQT-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.20
Rot. Bonds6

About 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one

1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one (PubChem CID 56905757) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one
PubChem CID56905757
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCCNc1nc(N(C)C)nc2c1CCNCC2
InChIInChI=1S/C19H28N6O/c1-14-6-4-7-17(26)25(14)13-5-10-21-18-15-8-11-20-12-9-16(15)22-19(23-18)24(2)3/h4,6-7,20H,5,8-13H2,1-3H3,(H,21,22,23)
InChIKeyUQNPEQOCHFDDQT-UHFFFAOYSA-N
XLogP1.20
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one (CID 56905757) is 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCCNc1nc(N(C)C)nc2c1CCNCC2.
What is the InChIKey of 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one?
The InChIKey is UQNPEQOCHFDDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-14-6-4-7-17(26)25(14)13-5-10-21-18-15-8-11-20-12-9-16(15)22-19(23-18)24(2)3/h4,6-7,20H,5,8-13H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one?
1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]propyl]-6-methylpyridin-2-one is sourced from PubChem (CID 56905757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).