4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide

C20H25F2N5O — CID 154799240

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)CCc2ccc(F)cc2F)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H25F2N5O/c1-12-13(2)24-18(25-19(12)27-9-7-16(23)11-27)20(28)26(3)8-6-14-4-5-15(21)10-17(14)22/h4-5,10,16H,6-9,11,23H2,1-3H3/t16-/m1/s1
InChIKeyGWZOOMGUJIARAD-MRXNPFEDSA-N
MW389.45 g/mol
LogP2.22
Rot. Bonds5

About 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide

4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide (PubChem CID 154799240) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide
PubChem CID154799240
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)CCc2ccc(F)cc2F)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H25F2N5O/c1-12-13(2)24-18(25-19(12)27-9-7-16(23)11-27)20(28)26(3)8-6-14-4-5-15(21)10-17(14)22/h4-5,10,16H,6-9,11,23H2,1-3H3/t16-/m1/s1
InChIKeyGWZOOMGUJIARAD-MRXNPFEDSA-N
XLogP2.22
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide (CID 154799240) is 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)N(C)CCc2ccc(F)cc2F)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
The InChIKey is GWZOOMGUJIARAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-12-13(2)24-18(25-19(12)27-9-7-16(23)11-27)20(28)26(3)8-6-14-4-5-15(21)10-17(14)22/h4-5,10,16H,6-9,11,23H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide?
4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(2,4-difluorophenyl)ethyl]-N,5,6-trimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 154799240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).