1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C19H24N6O — CID 56902802

IUPAC1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1
InChIInChI=1S/C19H24N6O/c1-15-4-8-22-25(15)13-7-18(26)23-11-5-16-17(6-12-23)20-14-21-19(16)24-9-2-3-10-24/h2-4,8,14H,5-7,9-13H2,1H3
InChIKeyCUCLZVYZHMGDCJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.38
Rot. Bonds4

About 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 56902802) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID56902802
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1
InChIInChI=1S/C19H24N6O/c1-15-4-8-22-25(15)13-7-18(26)23-11-5-16-17(6-12-23)20-14-21-19(16)24-9-2-3-10-24/h2-4,8,14H,5-7,9-13H2,1H3
InChIKeyCUCLZVYZHMGDCJ-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 56902802) is 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1.
What is the InChIKey of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is CUCLZVYZHMGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-15-4-8-22-25(15)13-7-18(26)23-11-5-16-17(6-12-23)20-14-21-19(16)24-9-2-3-10-24/h2-4,8,14H,5-7,9-13H2,1H3.
What are the key properties of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 56902802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).