2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine

C14H21ClFN3 — CID 177012228

IUPAC2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine
SMILESCCC1CN(Cc2cnc(Cl)nc2C(C)C)CC1F
InChIInChI=1S/C14H21ClFN3/c1-4-10-6-19(8-12(10)16)7-11-5-17-14(15)18-13(11)9(2)3/h5,9-10,12H,4,6-8H2,1-3H3
InChIKeyWSIRRNKVQBQJED-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.43
Rot. Bonds4

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

2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine (PubChem CID 177012228) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine
PubChem CID177012228
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine
SMILESCCC1CN(Cc2cnc(Cl)nc2C(C)C)CC1F
InChIInChI=1S/C14H21ClFN3/c1-4-10-6-19(8-12(10)16)7-11-5-17-14(15)18-13(11)9(2)3/h5,9-10,12H,4,6-8H2,1-3H3
InChIKeyWSIRRNKVQBQJED-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine?
The IUPAC name of 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine (CID 177012228) is 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine?
The canonical SMILES for 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine is CCC1CN(Cc2cnc(Cl)nc2C(C)C)CC1F.
What is the InChIKey of 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine?
The InChIKey is WSIRRNKVQBQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-4-10-6-19(8-12(10)16)7-11-5-17-14(15)18-13(11)9(2)3/h5,9-10,12H,4,6-8H2,1-3H3.
What are the key properties of 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine?
2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine has a molecular weight of 285.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-ethyl-4-fluoropyrrolidin-1-yl)methyl]-4-propan-2-ylpyrimidine is sourced from PubChem (CID 177012228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).