methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate

C13H16ClN3O4 — CID 58220840

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N[C@H]2COC[C@H]2O)c1Cl
InChIInChI=1S/C13H16ClN3O4/c1-20-13(19)10-9(14)12(15-7-4-21-5-8(7)18)17-11(16-10)6-2-3-6/h6-8,18H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m0/s1
InChIKeyJOSRZUKCUYKZIL-JGVFFNPUSA-N
MW313.74 g/mol
LogP0.97
Rot. Bonds4

About methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate (PubChem CID 58220840) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate
PubChem CID58220840
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N[C@H]2COC[C@H]2O)c1Cl
InChIInChI=1S/C13H16ClN3O4/c1-20-13(19)10-9(14)12(15-7-4-21-5-8(7)18)17-11(16-10)6-2-3-6/h6-8,18H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m0/s1
InChIKeyJOSRZUKCUYKZIL-JGVFFNPUSA-N
XLogP0.97
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate (CID 58220840) is methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N[C@H]2COC[C@H]2O)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is JOSRZUKCUYKZIL-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-20-13(19)10-9(14)12(15-7-4-21-5-8(7)18)17-11(16-10)6-2-3-6/h6-8,18H,2-5H2,1H3,(H,15,16,17)/t7-,8+/m0/s1.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).