2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C14H12BrClN2O — CID 106470645

IUPAC2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(Cc2cccc(Br)c2)nc2c1COCC2
InChIInChI=1S/C14H12BrClN2O/c15-10-3-1-2-9(6-10)7-13-17-12-4-5-19-8-11(12)14(16)18-13/h1-3,6H,4-5,7-8H2
InChIKeyVGSDQNAHMJOLEW-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.56
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 106470645) has the molecular formula C14H12BrClN2O and a molecular weight of 339.62 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID106470645
Molecular FormulaC14H12BrClN2O
Molecular Weight339.62 g/mol
Exact Mass337.98
IUPAC Name2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(Cc2cccc(Br)c2)nc2c1COCC2
InChIInChI=1S/C14H12BrClN2O/c15-10-3-1-2-9(6-10)7-13-17-12-4-5-19-8-11(12)14(16)18-13/h1-3,6H,4-5,7-8H2
InChIKeyVGSDQNAHMJOLEW-UHFFFAOYSA-N
XLogP3.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470653
N-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472106
2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351504
2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293895
2-[(3-bromophenyl)methyl]-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 55185799
4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83196977
2-[(3-bromophenyl)methyl]-N-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190335
2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 66293662
2-[2-[(3-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]-N-methylethanamine
CID 62746332
4-chloro-2-(2,3-dihydro-1H-inden-2-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470623
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470752
2-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472008

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 106470645) is 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Clc1nc(Cc2cccc(Br)c2)nc2c1COCC2.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is VGSDQNAHMJOLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O/c15-10-3-1-2-9(6-10)7-13-17-12-4-5-19-8-11(12)14(16)18-13/h1-3,6H,4-5,7-8H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 339.62 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 106470645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).