6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H26N4O — CID 135860821

IUPAC6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C22H26N4O/c1-15(2)17-5-3-16(4-6-17)13-26-12-9-20-19(14-26)22(27)25-21(24-20)18-7-10-23-11-8-18/h3,7-8,10-11,17H,1,4-6,9,12-14H2,2H3,(H,24,25,27)
InChIKeyMIUDPMSSCQRSHH-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.49
Rot. Bonds4

About 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860821) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860821
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C22H26N4O/c1-15(2)17-5-3-16(4-6-17)13-26-12-9-20-19(14-26)22(27)25-21(24-20)18-7-10-23-11-8-18/h3,7-8,10-11,17H,1,4-6,9,12-14H2,2H3,(H,24,25,27)
InChIKeyMIUDPMSSCQRSHH-UHFFFAOYSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919868
2-pyridin-4-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944886
6-[(2-methyl-1H-imidazol-5-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862558
6-[(2-chloro-6-methylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917614
2-pyridin-4-yl-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862438
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
6-[(5-iodofuran-2-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862418
5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
CID 135860930
6-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917374
6-[(4-bromofuran-2-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942648
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943267
6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707161

Frequently Asked Questions

What is the IUPAC name of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860821) is 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C=C(C)C1CC=C(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MIUDPMSSCQRSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15(2)17-5-3-16(4-6-17)13-26-12-9-20-19(14-26)22(27)25-21(24-20)18-7-10-23-11-8-18/h3,7-8,10-11,17H,1,4-6,9,12-14H2,2H3,(H,24,25,27).
What are the key properties of 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).