2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C16H17Cl2N3 — CID 114742925

IUPAC2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(-c2ccc(Cl)c(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C16H17Cl2N3/c1-9(2)15-11-5-6-19-8-14(11)20-16(21-15)10-3-4-12(17)13(18)7-10/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyQQJUFUCBXVSUPT-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.22
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742925) has the molecular formula C16H17Cl2N3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742925
Molecular FormulaC16H17Cl2N3
Molecular Weight322.24 g/mol
Exact Mass321.08
IUPAC Name2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(-c2ccc(Cl)c(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C16H17Cl2N3/c1-9(2)15-11-5-6-19-8-14(11)20-16(21-15)10-3-4-12(17)13(18)7-10/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyQQJUFUCBXVSUPT-UHFFFAOYSA-N
XLogP4.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methylphenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742912
2-(3,4-dichlorophenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742556
2-(3-fluoro-5-methylphenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742883
2,4-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742866
2-(3,4-dichlorophenyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739556
2-(3,4-dichlorophenyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741176
2-(furan-3-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738958
N-phenyl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 114742834
2-(1-methoxyethyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742924
2-butan-2-yl-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742839
2,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine
CID 176926544
4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 115045658

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742925) is 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CC(C)c1nc(-c2ccc(Cl)c(Cl)c2)nc2c1CCNC2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is QQJUFUCBXVSUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3/c1-9(2)15-11-5-6-19-8-14(11)20-16(21-15)10-3-4-12(17)13(18)7-10/h3-4,7,9,19H,5-6,8H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 322.24 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).