4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C22H29ClF2N6O6 — CID 159957971

IUPAC4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1nc(=O)n(CC2CC2)cc1F.Nc1nc(=O)n(CC2CC2)cc1F
InChIInChI=1S/C11H14FN3O3.C8H10FN3O.C3H5ClO2/c1-2-18-11(17)14-9-8(12)6-15(10(16)13-9)5-7-3-4-7;9-6-4-12(3-5-1-2-5)8(13)11-7(6)10;1-2-6-3(4)5/h6-7H,2-5H2,1H3,(H,13,14,16,17);4-5H,1-3H2,(H2,10,11,13);2H2,1H3
InChIKeyOCYNMUNLFBZJPV-UHFFFAOYSA-N
MW546.96 g/mol
LogP3.12
Rot. Bonds7

About 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate

4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 159957971) has the molecular formula C22H29ClF2N6O6 and a molecular weight of 546.96 g/mol. Its IUPAC name is 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID159957971
Molecular FormulaC22H29ClF2N6O6
Molecular Weight546.96 g/mol
Exact Mass546.18
IUPAC Name4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCOC(=O)Cl.CCOC(=O)Nc1nc(=O)n(CC2CC2)cc1F.Nc1nc(=O)n(CC2CC2)cc1F
InChIInChI=1S/C11H14FN3O3.C8H10FN3O.C3H5ClO2/c1-2-18-11(17)14-9-8(12)6-15(10(16)13-9)5-7-3-4-7;9-6-4-12(3-5-1-2-5)8(13)11-7(6)10;1-2-6-3(4)5/h6-7H,2-5H2,1H3,(H,13,14,16,17);4-5H,1-3H2,(H2,10,11,13);2H2,1H3
InChIKeyOCYNMUNLFBZJPV-UHFFFAOYSA-N
XLogP3.12
TPSA160.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-(cyclopropylmethyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate
CID 58166422

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 159957971) is 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCOC(=O)Cl.CCOC(=O)Nc1nc(=O)n(CC2CC2)cc1F.Nc1nc(=O)n(CC2CC2)cc1F.
What is the InChIKey of 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is OCYNMUNLFBZJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3.C8H10FN3O.C3H5ClO2/c1-2-18-11(17)14-9-8(12)6-15(10(16)13-9)5-7-3-4-7;9-6-4-12(3-5-1-2-5)8(13)11-7(6)10;1-2-6-3(4)5/h6-7H,2-5H2,1H3,(H,13,14,16,17);4-5H,1-3H2,(H2,10,11,13);2H2,1H3.
What are the key properties of 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 546.96 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(cyclopropylmethyl)-5-fluoropyrimidin-2-one;ethyl carbonochloridate;ethyl N-[1-(cyclopropylmethyl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 159957971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).