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

C18H17ClFN7O3 — CID 118221846

IUPAC[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(N)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H17ClFN7O3/c1-22-17(28)26-13-8-24-16(21)27-15(13)10-5-14(23-7-10)30-18(29)25-6-9-2-3-12(20)11(19)4-9/h2-5,7-8,23H,6H2,1H3,(H,25,29)(H2,21,24,27)(H2,22,26,28)
InChIKeyAZZGFJKRZCFQMX-UHFFFAOYSA-N
MW433.83 g/mol
LogP2.89
Rot. Bonds5

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

[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (PubChem CID 118221846) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
PubChem CID118221846
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(N)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H17ClFN7O3/c1-22-17(28)26-13-8-24-16(21)27-15(13)10-5-14(23-7-10)30-18(29)25-6-9-2-3-12(20)11(19)4-9/h2-5,7-8,23H,6H2,1H3,(H,25,29)(H2,21,24,27)(H2,22,26,28)
InChIKeyAZZGFJKRZCFQMX-UHFFFAOYSA-N
XLogP2.89
TPSA147.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The IUPAC name of [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (CID 118221846) is [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is CNC(=O)Nc1cnc(N)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The InChIKey is AZZGFJKRZCFQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c1-22-17(28)26-13-8-24-16(21)27-15(13)10-5-14(23-7-10)30-18(29)25-6-9-2-3-12(20)11(19)4-9/h2-5,7-8,23H,6H2,1H3,(H,25,29)(H2,21,24,27)(H2,22,26,28).
What are the key properties of [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
[4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate has a molecular weight of 433.83 g/mol, XLogP of 2.89, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118221846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).