[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

C31H29N5O4 — CID 118221796

IUPAC[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESCc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C31H29N5O4/c1-21-17-33-30(34-25-12-14-26(15-13-25)39-20-22-8-4-2-5-9-22)36-29(21)24-16-28(32-18-24)40-31(38)35-27(19-37)23-10-6-3-7-11-23/h2-18,27,32,37H,19-20H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyRWUYFTYPAXUYLM-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.92
Rot. Bonds10

About [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (PubChem CID 118221796) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.

Molecular Properties

Compound Name[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
PubChem CID118221796
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESCc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C31H29N5O4/c1-21-17-33-30(34-25-12-14-26(15-13-25)39-20-22-8-4-2-5-9-22)36-29(21)24-16-28(32-18-24)40-31(38)35-27(19-37)23-10-6-3-7-11-23/h2-18,27,32,37H,19-20H2,1H3,(H,35,38)(H,33,34,36)
InChIKeyRWUYFTYPAXUYLM-UHFFFAOYSA-N
XLogP5.92
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The IUPAC name of [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (CID 118221796) is [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.
What is the SMILES notation for [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The canonical SMILES for [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is Cc1cnc(Nc2ccc(OCc3ccccc3)cc2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The InChIKey is RWUYFTYPAXUYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-21-17-33-30(34-25-12-14-26(15-13-25)39-20-22-8-4-2-5-9-22)36-29(21)24-16-28(32-18-24)40-31(38)35-27(19-37)23-10-6-3-7-11-23/h2-18,27,32,37H,19-20H2,1H3,(H,35,38)(H,33,34,36).
What are the key properties of [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
[4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate has a molecular weight of 535.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-2-(4-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is sourced from PubChem (CID 118221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).