1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone

C24H30N4O3 — CID 154579255

IUPAC1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCN(C(C)=O)CC1)CC2
InChIInChI=1S/C24H30N4O3/c1-3-31-23-20-11-9-19(24(30)28-15-13-27(14-16-28)17(2)29)10-12-21(20)25-22(26-23)18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3
InChIKeyCCUSYROTCPXCLP-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.73
Rot. Bonds4

About 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone (PubChem CID 154579255) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
PubChem CID154579255
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCN(C(C)=O)CC1)CC2
InChIInChI=1S/C24H30N4O3/c1-3-31-23-20-11-9-19(24(30)28-15-13-27(14-16-28)17(2)29)10-12-21(20)25-22(26-23)18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3
InChIKeyCCUSYROTCPXCLP-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 154579256
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
CID 154579240
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 146073929
4-ethoxy-N-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579242
4-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073937
4-ethoxy-N-[2-(methylamino)-2-oxoethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579257
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579250
4-ethoxy-N-(2-imidazol-1-ylethyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579247
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579244
4-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073905
N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073818
1-(3,5-dimethylpiperidin-1-yl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]ethanone
CID 54328420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone (CID 154579255) is 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)N1CCN(C(C)=O)CC1)CC2.
What is the InChIKey of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is CCUSYROTCPXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-31-23-20-11-9-19(24(30)28-15-13-27(14-16-28)17(2)29)10-12-21(20)25-22(26-23)18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone?
1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).