4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C26H35N3O3 — CID 146073838

IUPAC4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCc2nc(-c3ccccc3)nc(OCC3CC3)c2CC1
InChIInChI=1S/C26H35N3O3/c1-18(2)31-16-6-15-27-25(30)21-11-13-22-23(14-12-21)28-24(20-7-4-3-5-8-20)29-26(22)32-17-19-9-10-19/h3-5,7-8,18-19,21H,6,9-17H2,1-2H3,(H,27,30)
InChIKeyXXGUNKAZEOQCJD-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.36
Rot. Bonds10

About 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073838) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
PubChem CID146073838
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCc2nc(-c3ccccc3)nc(OCC3CC3)c2CC1
InChIInChI=1S/C26H35N3O3/c1-18(2)31-16-6-15-27-25(30)21-11-13-22-23(14-12-21)28-24(20-7-4-3-5-8-20)29-26(22)32-17-19-9-10-19/h3-5,7-8,18-19,21H,6,9-17H2,1-2H3,(H,27,30)
InChIKeyXXGUNKAZEOQCJD-UHFFFAOYSA-N
XLogP4.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073838) is 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is CC(C)OCCCNC(=O)C1CCc2nc(-c3ccccc3)nc(OCC3CC3)c2CC1.
What is the InChIKey of 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The InChIKey is XXGUNKAZEOQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)31-16-6-15-27-25(30)21-11-13-22-23(14-12-21)28-24(20-7-4-3-5-8-20)29-26(22)32-17-19-9-10-19/h3-5,7-8,18-19,21H,6,9-17H2,1-2H3,(H,27,30).
What are the key properties of 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).