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

C13H19ClFN3 — CID 177012165

IUPAC4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CN2CC(C)C(F)C2)c(Cl)n1
InChIInChI=1S/C13H19ClFN3/c1-8(2)13-16-4-10(12(14)17-13)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3
InChIKeyNEAFRUDAPKSLSD-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.04
Rot. Bonds3

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

4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine (PubChem CID 177012165) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine
PubChem CID177012165
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CN2CC(C)C(F)C2)c(Cl)n1
InChIInChI=1S/C13H19ClFN3/c1-8(2)13-16-4-10(12(14)17-13)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3
InChIKeyNEAFRUDAPKSLSD-UHFFFAOYSA-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

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Related Compounds

2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine
CID 177012181
(4-chloro-2-propan-2-ylpyrimidin-5-yl)methanamine
CID 83851947
4-chloro-5-(ethoxymethyl)-2-propan-2-ylpyrimidine
CID 177012504
4,5-dichloro-2-propan-2-ylpyrimidine
CID 58333528
4-chloro-5-[[(3S)-oxolan-3-yl]oxymethyl]-2-propan-2-ylpyrimidine
CID 177012443
4-[(2,4-dichloropyrimidin-5-yl)methyl]-2-methylmorpholine
CID 174210212
4-chloro-5-(oxolan-3-yloxymethyl)-2-propan-2-ylpyrimidine;ethane
CID 177012346
1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 71644389
N-[[5-(3,4-dimethylpyrrolidin-1-yl)-2-propan-2-ylpyrimidin-4-yl]methyl]ethanamine
CID 79184229
2,4-dichloro-5-[(3-methoxypiperidin-1-yl)methyl]pyrimidine
CID 118943873
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 79187954
3-fluoro-1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 138715501

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine (CID 177012165) is 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine is CC(C)c1ncc(CN2CC(C)C(F)C2)c(Cl)n1.
What is the InChIKey of 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine?
The InChIKey is NEAFRUDAPKSLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-8(2)13-16-4-10(12(14)17-13)6-18-5-9(3)11(15)7-18/h4,8-9,11H,5-7H2,1-3H3.
What are the key properties of 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine?
4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-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 4-chloro-5-[(3-fluoro-4-methylpyrrolidin-1-yl)methyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 177012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).