2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine

C13H19ClFN3 — CID 177012181

IUPAC2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)ncc1CN1C[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C13H19ClFN3/c1-8(2)12-10(4-16-13(14)17-12)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyXKFXFZMQKYUBKF-KOLCDFICSA-N
MW271.77 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine

2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine (PubChem CID 177012181) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine
PubChem CID177012181
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)ncc1CN1C[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C13H19ClFN3/c1-8(2)12-10(4-16-13(14)17-12)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyXKFXFZMQKYUBKF-KOLCDFICSA-N
XLogP3.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine with MolForge

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Related Compounds

4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine
CID 177012165
4-[(2,4-dichloropyrimidin-5-yl)methyl]-2-methylmorpholine
CID 174210212
N-(1-benzyl-4-methylpyrrolidin-3-yl)-5-bromo-2-chloropyrimidin-4-amine
CID 130908937
5-(piperazin-1-ylmethyl)-4-propan-2-ylpyrimidin-2-amine
CID 82510651
2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde
CID 165402864
1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 71644389
1-[(2-chloropyrimidin-4-yl)methyl]-4-methylpyrrolidin-3-ol
CID 131185921
2,4-dichloro-5-[(3-methoxypiperidin-1-yl)methyl]pyrimidine
CID 118943873
2,4-dichloro-5-[(2-methylpiperazin-1-yl)methyl]pyrimidine
CID 71639556
2,4-dichloro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]pyrimidine
CID 97163380
N-[(2,4-dichloropyrimidin-5-yl)methyl]propan-2-amine
CID 53385528
3-fluoro-1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 138715501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine?
The IUPAC name of 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine (CID 177012181) is 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine?
The canonical SMILES for 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine is CC(C)c1nc(Cl)ncc1CN1C[C@@H](C)[C@@H](F)C1.
What is the InChIKey of 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine?
The InChIKey is XKFXFZMQKYUBKF-KOLCDFICSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-8(2)12-10(4-16-13(14)17-12)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine?
2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine has a molecular weight of 271.77 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine is sourced from PubChem (CID 177012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).