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

C24H28N4O3 — CID 154579244

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1c(C)noc1C)CC2
InChIInChI=1S/C24H28N4O3/c1-4-30-24-19-12-10-18(23(29)25-14-20-15(2)28-31-16(20)3)11-13-21(19)26-22(27-24)17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,25,29)
InChIKeySWCRACFXAMMLIF-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.96
Rot. Bonds6

About 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

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 (PubChem CID 154579244) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
PubChem CID154579244
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1c(C)noc1C)CC2
InChIInChI=1S/C24H28N4O3/c1-4-30-24-19-12-10-18(23(29)25-14-20-15(2)28-31-16(20)3)11-13-21(19)26-22(27-24)17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,25,29)
InChIKeySWCRACFXAMMLIF-UHFFFAOYSA-N
XLogP3.96
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073862
(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-7-yl)-piperidin-1-ylmethanone
CID 154579240
1-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)piperazin-1-yl]ethanone
CID 154579255
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-oxocyclohexane-1-carboxamide
CID 112528606
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-[4-(4-ethoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 154579256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1c(C)noc1C)CC2.
What is the InChIKey of 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?
The InChIKey is SWCRACFXAMMLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-30-24-19-12-10-18(23(29)25-14-20-15(2)28-31-16(20)3)11-13-21(19)26-22(27-24)17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 420.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154579244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).