2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine

C9H12ClN3O — CID 121284010

IUPAC2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine
SMILESCN1CC[C@H](Oc2ccnc(Cl)n2)C1
InChIInChI=1S/C9H12ClN3O/c1-13-5-3-7(6-13)14-8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3/t7-/m0/s1
InChIKeyVMJCGWBZFDTLHU-ZETCQYMHSA-N
MW213.67 g/mol
LogP1.21
Rot. Bonds2

About 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine

2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine (PubChem CID 121284010) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine
PubChem CID121284010
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine
SMILESCN1CC[C@H](Oc2ccnc(Cl)n2)C1
InChIInChI=1S/C9H12ClN3O/c1-13-5-3-7(6-13)14-8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3/t7-/m0/s1
InChIKeyVMJCGWBZFDTLHU-ZETCQYMHSA-N
XLogP1.21
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The IUPAC name of 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine (CID 121284010) is 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine.
What is the SMILES notation for 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The canonical SMILES for 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine is CN1CC[C@H](Oc2ccnc(Cl)n2)C1.
What is the InChIKey of 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The InChIKey is VMJCGWBZFDTLHU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-13-5-3-7(6-13)14-8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine?
2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine has a molecular weight of 213.67 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-1-methylpyrrolidin-3-yl]oxypyrimidine is sourced from PubChem (CID 121284010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).