2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide

C19H23ClFN5O — CID 91922854

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFN5O/c1-25(2)9-13-10-26(18-6-7-22-12-23-18)11-17(13)24-19(27)8-14-15(20)4-3-5-16(14)21/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,27)/t13-,17-/m1/s1
InChIKeyVBXMHMBVLCIFDF-CXAGYDPISA-N
MW391.88 g/mol
LogP1.99
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide (PubChem CID 91922854) has the molecular formula C19H23ClFN5O and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
PubChem CID91922854
Molecular FormulaC19H23ClFN5O
Molecular Weight391.88 g/mol
Exact Mass391.16
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFN5O/c1-25(2)9-13-10-26(18-6-7-22-12-23-18)11-17(13)24-19(27)8-14-15(20)4-3-5-16(14)21/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,27)/t13-,17-/m1/s1
InChIKeyVBXMHMBVLCIFDF-CXAGYDPISA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
6-(2,6-Dichlorophenyl)-8-methyl-2-methylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327868
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
2-amino-6-(2,6-dichlorophenyl)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328626
2-amino-8-butyl-6-(2,6-dichlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328627
2-amino-6-(2,6-dichlorophenyl)-8-isobutyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328628
2-amino-6-(2,6-dichlorophenyl)-8-[3-(dimethylamino)propyl]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328634

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide (CID 91922854) is 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The InChIKey is VBXMHMBVLCIFDF-CXAGYDPISA-N. The full InChI is InChI=1S/C19H23ClFN5O/c1-25(2)9-13-10-26(18-6-7-22-12-23-18)11-17(13)24-19(27)8-14-15(20)4-3-5-16(14)21/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,27)/t13-,17-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide has a molecular weight of 391.88 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91922854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).