[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

C20H19ClFN7O4 — CID 118221808

IUPAC[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(NC(C)=O)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H19ClFN7O4/c1-10(30)27-18-25-9-15(28-19(31)23-2)17(29-18)12-6-16(24-8-12)33-20(32)26-7-11-3-4-14(22)13(21)5-11/h3-6,8-9,24H,7H2,1-2H3,(H,26,32)(H2,23,28,31)(H,25,27,29,30)
InChIKeyILIFPBVOOQRWOW-UHFFFAOYSA-N
MW475.87 g/mol
LogP3.26
Rot. Bonds6

About [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (PubChem CID 118221808) has the molecular formula C20H19ClFN7O4 and a molecular weight of 475.87 g/mol. Its IUPAC name is [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
PubChem CID118221808
Molecular FormulaC20H19ClFN7O4
Molecular Weight475.87 g/mol
Exact Mass475.12
IUPAC Name[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(NC(C)=O)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H19ClFN7O4/c1-10(30)27-18-25-9-15(28-19(31)23-2)17(29-18)12-6-16(24-8-12)33-20(32)26-7-11-3-4-14(22)13(21)5-11/h3-6,8-9,24H,7H2,1-2H3,(H,26,32)(H2,23,28,31)(H,25,27,29,30)
InChIKeyILIFPBVOOQRWOW-UHFFFAOYSA-N
XLogP3.26
TPSA150.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.87
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The IUPAC name of [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (CID 118221808) is [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is CNC(=O)Nc1cnc(NC(C)=O)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The InChIKey is ILIFPBVOOQRWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7O4/c1-10(30)27-18-25-9-15(28-19(31)23-2)17(29-18)12-6-16(24-8-12)33-20(32)26-7-11-3-4-14(22)13(21)5-11/h3-6,8-9,24H,7H2,1-2H3,(H,26,32)(H2,23,28,31)(H,25,27,29,30).
What are the key properties of [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
[4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate has a molecular weight of 475.87 g/mol, XLogP of 3.26, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetamido-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).