[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate

C21H22ClN5O3 — CID 118221797

IUPAC[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN5O3/c1-12-9-24-20(25-16-5-6-16)27-19(12)14-8-18(23-10-14)30-21(29)26-17(11-28)13-3-2-4-15(22)7-13/h2-4,7-10,16-17,23,28H,5-6,11H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyYPXWYGDKHZLROC-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.83
Rot. Bonds7

About [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate

[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 118221797) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Name[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID118221797
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN5O3/c1-12-9-24-20(25-16-5-6-16)27-19(12)14-8-18(23-10-14)30-21(29)26-17(11-28)13-3-2-4-15(22)7-13/h2-4,7-10,16-17,23,28H,5-6,11H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyYPXWYGDKHZLROC-UHFFFAOYSA-N
XLogP3.83
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.83
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-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 118221797) is [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate is Cc1cnc(NC2CC2)nc1-c1c[nH]c(OC(=O)NC(CO)c2cccc(Cl)c2)c1.
What is the InChIKey of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is YPXWYGDKHZLROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12-9-24-20(25-16-5-6-16)27-19(12)14-8-18(23-10-14)30-21(29)26-17(11-28)13-3-2-4-15(22)7-13/h2-4,7-10,16-17,23,28H,5-6,11H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of [4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 427.89 g/mol, XLogP of 3.83, 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-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 118221797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).