[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C17H19FN6O2 — CID 118132397

IUPAC[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCC3)nc2)c1F
InChIInChI=1S/C17H19FN6O2/c18-14-11(10-26-17(25)23-15(19)20)4-3-5-13(14)12-8-21-16(22-9-12)24-6-1-2-7-24/h3-5,8-9H,1-2,6-7,10H2,(H4,19,20,23,25)
InChIKeyCDHICHRTZKDHTH-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.79
Rot. Bonds4

About [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132397) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132397
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCC3)nc2)c1F
InChIInChI=1S/C17H19FN6O2/c18-14-11(10-26-17(25)23-15(19)20)4-3-5-13(14)12-8-21-16(22-9-12)24-6-1-2-7-24/h3-5,8-9H,1-2,6-7,10H2,(H4,19,20,23,25)
InChIKeyCDHICHRTZKDHTH-UHFFFAOYSA-N
XLogP1.79
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132397) is [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is CDHICHRTZKDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2/c18-14-11(10-26-17(25)23-15(19)20)4-3-5-13(14)12-8-21-16(22-9-12)24-6-1-2-7-24/h3-5,8-9H,1-2,6-7,10H2,(H4,19,20,23,25).
What are the key properties of [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 358.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).