[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate

C16H18ClN3O2 — CID 151212309

IUPAC[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Cc2cc(Cl)ncn2)cc1)OC(N)=O
InChIInChI=1S/C16H18ClN3O2/c1-16(2,22-15(18)21)9-12-5-3-11(4-6-12)7-13-8-14(17)20-10-19-13/h3-6,8,10H,7,9H2,1-2H3,(H2,18,21)
InChIKeyNKNPQLOYHJIWAW-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.14
Rot. Bonds5

About [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate

[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151212309) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151212309
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Cc2cc(Cl)ncn2)cc1)OC(N)=O
InChIInChI=1S/C16H18ClN3O2/c1-16(2,22-15(18)21)9-12-5-3-11(4-6-12)7-13-8-14(17)20-10-19-13/h3-6,8,10H,7,9H2,1-2H3,(H2,18,21)
InChIKeyNKNPQLOYHJIWAW-UHFFFAOYSA-N
XLogP3.14
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate (CID 151212309) is [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(Cc2cc(Cl)ncn2)cc1)OC(N)=O.
What is the InChIKey of [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is NKNPQLOYHJIWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2,22-15(18)21)9-12-5-3-11(4-6-12)7-13-8-14(17)20-10-19-13/h3-6,8,10H,7,9H2,1-2H3,(H2,18,21).
What are the key properties of [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-chloropyrimidin-4-yl)methyl]phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151212309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).