6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H22N6 — CID 24912385

IUPAC6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC=CCn1cc(CN2CCc3nc(-c4cncnc4)ncc3C2)c2ccccc21
InChIInChI=1S/C23H22N6/c1-2-8-29-15-19(20-5-3-4-6-22(20)29)14-28-9-7-21-18(13-28)12-26-23(27-21)17-10-24-16-25-11-17/h2-6,10-12,15-16H,1,7-9,13-14H2
InChIKeyYJFVKTQVFCTAKI-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.63
Rot. Bonds5

About 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24912385) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24912385
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC=CCn1cc(CN2CCc3nc(-c4cncnc4)ncc3C2)c2ccccc21
InChIInChI=1S/C23H22N6/c1-2-8-29-15-19(20-5-3-4-6-22(20)29)14-28-9-7-21-18(13-28)12-26-23(27-21)17-10-24-16-25-11-17/h2-6,10-12,15-16H,1,7-9,13-14H2
InChIKeyYJFVKTQVFCTAKI-UHFFFAOYSA-N
XLogP3.63
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912387
6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915976
2-(4-chlorophenyl)-6-[(1-methylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909054
2-chloro-3-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929125
6-[(3-fluoro-4-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915766
6-[(4-methyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917088
6-(1,3-benzodioxol-4-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928390
3-phenyl-5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 24917361
2-pyrimidin-5-yl-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917298
6-[(2-ethoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916270
3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929188
1-[3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]ethanone
CID 24909282

Frequently Asked Questions

What is the IUPAC name of 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24912385) is 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C=CCn1cc(CN2CCc3nc(-c4cncnc4)ncc3C2)c2ccccc21.
What is the InChIKey of 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YJFVKTQVFCTAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-2-8-29-15-19(20-5-3-4-6-22(20)29)14-28-9-7-21-18(13-28)12-26-23(27-21)17-10-24-16-25-11-17/h2-6,10-12,15-16H,1,7-9,13-14H2.
What are the key properties of 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 382.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24912385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).