[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

C21H23N5O3 — CID 118221857

IUPAC[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C21H23N5O3/c1-13-10-23-20(24-16-7-8-16)26-19(13)15-9-18(22-11-15)29-21(28)25-17(12-27)14-5-3-2-4-6-14/h2-6,9-11,16-17,22,27H,7-8,12H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyYYDOYZJZMNWUJJ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.18
Rot. Bonds7

About [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (PubChem CID 118221857) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.

Molecular Properties

Compound Name[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
PubChem CID118221857
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C21H23N5O3/c1-13-10-23-20(24-16-7-8-16)26-19(13)15-9-18(22-11-15)29-21(28)25-17(12-27)14-5-3-2-4-6-14/h2-6,9-11,16-17,22,27H,7-8,12H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyYYDOYZJZMNWUJJ-UHFFFAOYSA-N
XLogP3.18
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The IUPAC name of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (CID 118221857) is [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.
What is the SMILES notation for [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The canonical SMILES for [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is Cc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The InChIKey is YYDOYZJZMNWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-10-23-20(24-16-7-8-16)26-19(13)15-9-18(22-11-15)29-21(28)25-17(12-27)14-5-3-2-4-6-14/h2-6,9-11,16-17,22,27H,7-8,12H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate has a molecular weight of 393.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is sourced from PubChem (CID 118221857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).