[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate

C19H17ClN2O3 — CID 70448821

IUPAC[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(c2ccccc2)=NC1c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O3/c1-12-17(25-19(23)24-2)16(14-9-6-10-15(20)11-14)22-18(21-12)13-7-4-3-5-8-13/h3-11,16H,1-2H3,(H,21,22)
InChIKeyFVRQIPUDMNZNOK-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.45
Rot. Bonds3

About [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate

[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate (PubChem CID 70448821) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate
PubChem CID70448821
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(c2ccccc2)=NC1c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O3/c1-12-17(25-19(23)24-2)16(14-9-6-10-15(20)11-14)22-18(21-12)13-7-4-3-5-8-13/h3-11,16H,1-2H3,(H,21,22)
InChIKeyFVRQIPUDMNZNOK-UHFFFAOYSA-N
XLogP4.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate?
The IUPAC name of [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate (CID 70448821) is [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate.
What is the SMILES notation for [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate?
The canonical SMILES for [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate is COC(=O)OC1=C(C)NC(c2ccccc2)=NC1c1cccc(Cl)c1.
What is the InChIKey of [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate?
The InChIKey is FVRQIPUDMNZNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12-17(25-19(23)24-2)16(14-9-6-10-15(20)11-14)22-18(21-12)13-7-4-3-5-8-13/h3-11,16H,1-2H3,(H,21,22).
What are the key properties of [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate?
[4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate has a molecular weight of 356.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-6-methyl-2-phenyl-1,4-dihydropyrimidin-5-yl] methyl carbonate is sourced from PubChem (CID 70448821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).