4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C16H12ClN3O — CID 106470837

IUPAC4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(-c2cncc3ccccc23)nc2c1COCC2
InChIInChI=1S/C16H12ClN3O/c17-15-13-9-21-6-5-14(13)19-16(20-15)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2
InChIKeyBRBZFVUFRMAYJC-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.42
Rot. Bonds1

About 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 106470837) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID106470837
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(-c2cncc3ccccc23)nc2c1COCC2
InChIInChI=1S/C16H12ClN3O/c17-15-13-9-21-6-5-14(13)19-16(20-15)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2
InChIKeyBRBZFVUFRMAYJC-UHFFFAOYSA-N
XLogP3.42
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-quinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470805
4-chloro-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470646
4-chloro-2-quinolin-2-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470570
4-chloro-2-(2,4-dichlorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470760
4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
CID 104504513
4-chloro-2-(2,3-dihydro-1H-inden-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470623
4-chloro-2-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470587
4-chloro-2-(1,3-thiazol-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470826
4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
CID 104504524
4-chloro-2-(4-ethoxyphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470799
4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470756
4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106600629

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 106470837) is 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Clc1nc(-c2cncc3ccccc23)nc2c1COCC2.
What is the InChIKey of 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is BRBZFVUFRMAYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-15-13-9-21-6-5-14(13)19-16(20-15)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8H,5-6,9H2.
What are the key properties of 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 297.75 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-isoquinolin-4-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 106470837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).