N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide

C18H28N4O4S — CID 129002690

IUPACN-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(ncn(CC(=O)NCCC3CCCCC3)c2=O)C1
InChIInChI=1S/C18H28N4O4S/c1-27(25,26)22-10-8-15-16(11-22)20-13-21(18(15)24)12-17(23)19-9-7-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,19,23)
InChIKeyBCBOZIFDWMQHKZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.65
Rot. Bonds6

About N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide

N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide (PubChem CID 129002690) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide
PubChem CID129002690
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(ncn(CC(=O)NCCC3CCCCC3)c2=O)C1
InChIInChI=1S/C18H28N4O4S/c1-27(25,26)22-10-8-15-16(11-22)20-13-21(18(15)24)12-17(23)19-9-7-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,19,23)
InChIKeyBCBOZIFDWMQHKZ-UHFFFAOYSA-N
XLogP0.65
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-cyclopropylsulfonyl-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 127958529
2-(7-acetyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 128968092
2-(3-tert-butyl-1,2,4-triazol-1-yl)-N-(2-cyclohexylethyl)acetamide
CID 136548229
3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 129002670
4-[(3-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)sulfonyl]-N-methylbenzamide
CID 128999522
2-(5-amino-2-oxo-1-pyridinyl)-N-(2-cyclopentylethyl)acetamide
CID 55118486
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
7-ethylsulfonyl-3-(2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128974281
N-(cyclohexylmethyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40582372
2-(1-adamantyl)-N-(7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)acetamide
CID 59663267
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide (CID 129002690) is N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide is CS(=O)(=O)N1CCc2c(ncn(CC(=O)NCCC3CCCCC3)c2=O)C1.
What is the InChIKey of N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide?
The InChIKey is BCBOZIFDWMQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-27(25,26)22-10-8-15-16(11-22)20-13-21(18(15)24)12-17(23)19-9-7-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,19,23).
What are the key properties of N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide?
N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide has a molecular weight of 396.51 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-2-(7-methylsulfonyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 129002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).