3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride

C15H21Cl2N3 — CID 67756735

IUPAC3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride
SMILESCC1C=CC(CN2C=NC3=CCNC=C3C2)=CC1.Cl.Cl
InChIInChI=1S/C15H19N3.2ClH/c1-12-2-4-13(5-3-12)9-18-10-14-8-16-7-6-15(14)17-11-18;;/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3;2*1H
InChIKeyJWNXKCJPFIRLIO-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.07
Rot. Bonds2

About 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride

3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride (PubChem CID 67756735) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride
PubChem CID67756735
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride
SMILESCC1C=CC(CN2C=NC3=CCNC=C3C2)=CC1.Cl.Cl
InChIInChI=1S/C15H19N3.2ClH/c1-12-2-4-13(5-3-12)9-18-10-14-8-16-7-6-15(14)17-11-18;;/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3;2*1H
InChIKeyJWNXKCJPFIRLIO-UHFFFAOYSA-N
XLogP3.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-Methyl-1,4,7,8-tetrahydroquinazoline
CID 135245104
N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
CID 145297840
6-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methyl-1,4-dihydropyrimidine;ethane
CID 164543135
(8R)-1,4,7,8-tetramethyl-3,4,7,8-tetrahydroquinazolin-1-ium
CID 174134577
3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine
CID 67756736

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride?
The IUPAC name of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride (CID 67756735) is 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride.
What is the SMILES notation for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride?
The canonical SMILES for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride is CC1C=CC(CN2C=NC3=CCNC=C3C2)=CC1.Cl.Cl.
What is the InChIKey of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride?
The InChIKey is JWNXKCJPFIRLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.2ClH/c1-12-2-4-13(5-3-12)9-18-10-14-8-16-7-6-15(14)17-11-18;;/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3;2*1H.
What are the key properties of 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride?
3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride has a molecular weight of 314.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride is sourced from PubChem (CID 67756735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).