4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C22H23N3O2S — CID 146073862

IUPAC4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cccs1)CC2
InChIInChI=1S/C22H23N3O2S/c1-27-22-18-11-9-16(21(26)23-14-17-8-5-13-28-17)10-12-19(18)24-20(25-22)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,23,26)
InChIKeyLSLBJLNQYQZJEI-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.03
Rot. Bonds5

About 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073862) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
PubChem CID146073862
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cccs1)CC2
InChIInChI=1S/C22H23N3O2S/c1-27-22-18-11-9-16(21(26)23-14-17-8-5-13-28-17)10-12-19(18)24-20(25-22)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,23,26)
InChIKeyLSLBJLNQYQZJEI-UHFFFAOYSA-N
XLogP4.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-4-methoxy-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073818
4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579217
4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073874
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22519605
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-ethoxy-N-(2-methylpropyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073937
4-ethoxy-N-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 154579242
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-(cyclopropylmethoxy)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073905
4-(cyclopropylmethoxy)-2-phenyl-N-(3-propan-2-yloxypropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
CID 146073838
1-(6-phenylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 90518968

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The IUPAC name of 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073862) is 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is COc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCc1cccs1)CC2.
What is the InChIKey of 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The InChIKey is LSLBJLNQYQZJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-22-18-11-9-16(21(26)23-14-17-8-5-13-28-17)10-12-19(18)24-20(25-22)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3,(H,23,26).
What are the key properties of 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-phenyl-N-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).