2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

C18H21F2N5O — CID 121075195

IUPAC2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N5O/c1-12-10-16(25-8-2-3-9-25)24-18(23-12)22-7-6-21-17(26)14-5-4-13(19)11-15(14)20/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyNUBXZSNCFOZDKS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.51
Rot. Bonds6

About 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 121075195) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID121075195
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N5O/c1-12-10-16(25-8-2-3-9-25)24-18(23-12)22-7-6-21-17(26)14-5-4-13(19)11-15(14)20/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyNUBXZSNCFOZDKS-UHFFFAOYSA-N
XLogP2.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
2,4-dichloro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 70703179
3,4-difluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294334
2-chloro-4-fluoro-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075261
5-fluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 122294498
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
CID 122294939
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294845
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294332
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 56922333

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 121075195) is 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is NUBXZSNCFOZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-12-10-16(25-8-2-3-9-25)24-18(23-12)22-7-6-21-17(26)14-5-4-13(19)11-15(14)20/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 361.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 121075195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).