(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

C19H21N3OS — CID 131696712

IUPAC(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCC1(C(=O)N2CCc3ncnc(-c4ccsc4)c3C2)CC=CCC1
InChIInChI=1S/C19H21N3OS/c1-19(7-3-2-4-8-19)18(23)22-9-5-16-15(11-22)17(21-13-20-16)14-6-10-24-12-14/h2-3,6,10,12-13H,4-5,7-9,11H2,1H3
InChIKeyLKXDZWADHKQAIO-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.84
Rot. Bonds2

About (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (PubChem CID 131696712) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
PubChem CID131696712
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCC1(C(=O)N2CCc3ncnc(-c4ccsc4)c3C2)CC=CCC1
InChIInChI=1S/C19H21N3OS/c1-19(7-3-2-4-8-19)18(23)22-9-5-16-15(11-22)17(21-13-20-16)14-6-10-24-12-14/h2-3,6,10,12-13H,4-5,7-9,11H2,1H3
InChIKeyLKXDZWADHKQAIO-UHFFFAOYSA-N
XLogP3.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131690608
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
(3-propan-2-yloxyphenyl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131697050
2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131690086
2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131691389
pyrazolo[1,5-a]pyridin-3-yl-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696717
1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
CID 131690067
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
1-methyl-6-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)pyridin-2-one
CID 155870665
(6-ethyl-3-pyridinyl)-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696809
(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696931
1-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696807

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (CID 131696712) is (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is CC1(C(=O)N2CCc3ncnc(-c4ccsc4)c3C2)CC=CCC1.
What is the InChIKey of (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The InChIKey is LKXDZWADHKQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-19(7-3-2-4-8-19)18(23)22-9-5-16-15(11-22)17(21-13-20-16)14-6-10-24-12-14/h2-3,6,10,12-13H,4-5,7-9,11H2,1H3.
What are the key properties of (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 131696712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).