4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C23H27N5O2 — CID 154579250

IUPAC4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cnn(C)c1)CC2
InChIInChI=1S/C23H27N5O2/c1-3-30-23-19-11-9-18(22(29)24-13-16-14-25-28(2)15-16)10-12-20(19)26-21(27-23)17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3,(H,24,29)
InChIKeyFOSGPCFSXZSZRW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.09
Rot. Bonds6

About 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 154579250) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
PubChem CID154579250
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cnn(C)c1)CC2
InChIInChI=1S/C23H27N5O2/c1-3-30-23-19-11-9-18(22(29)24-13-16-14-25-28(2)15-16)10-12-20(19)26-21(27-23)17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3,(H,24,29)
InChIKeyFOSGPCFSXZSZRW-UHFFFAOYSA-N
XLogP3.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The IUPAC name of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 154579250) is 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cnn(C)c1)CC2.
What is the InChIKey of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The InChIKey is FOSGPCFSXZSZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-30-23-19-11-9-18(22(29)24-13-16-14-25-28(2)15-16)10-12-20(19)26-21(27-23)17-7-5-4-6-8-17/h4-8,14-15,18H,3,9-13H2,1-2H3,(H,24,29).
What are the key properties of 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 154579250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).