2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine

C12H17ClFN3 — CID 177012340

IUPAC2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine
SMILESCCc1nc(Cl)ncc1CN1CC(F)[C@H](C)C1
InChIInChI=1S/C12H17ClFN3/c1-3-11-9(4-15-12(13)16-11)6-17-5-8(2)10(14)7-17/h4,8,10H,3,5-7H2,1-2H3/t8-,10?/m1/s1
InChIKeyACLZUFZCOMNUGC-HNHGDDPOSA-N
MW257.74 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine

2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 177012340) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine
PubChem CID177012340
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine
SMILESCCc1nc(Cl)ncc1CN1CC(F)[C@H](C)C1
InChIInChI=1S/C12H17ClFN3/c1-3-11-9(4-15-12(13)16-11)6-17-5-8(2)10(14)7-17/h4,8,10H,3,5-7H2,1-2H3/t8-,10?/m1/s1
InChIKeyACLZUFZCOMNUGC-HNHGDDPOSA-N
XLogP2.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine (CID 177012340) is 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine is CCc1nc(Cl)ncc1CN1CC(F)[C@H](C)C1.
What is the InChIKey of 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is ACLZUFZCOMNUGC-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-3-11-9(4-15-12(13)16-11)6-17-5-8(2)10(14)7-17/h4,8,10H,3,5-7H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine?
2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 257.74 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-5-[[(4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 177012340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).