3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide

C17H20ClFN4O — CID 122322348

IUPAC3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
SMILESCc1cc(N(C)C)nc(CNC(=O)CCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H20ClFN4O/c1-11-8-16(23(2)3)22-15(21-11)10-20-17(24)7-5-12-4-6-14(19)13(18)9-12/h4,6,8-9H,5,7,10H2,1-3H3,(H,20,24)
InChIKeyLNSCCYBXSTYSSM-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.89
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide

3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide (PubChem CID 122322348) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
PubChem CID122322348
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
SMILESCc1cc(N(C)C)nc(CNC(=O)CCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H20ClFN4O/c1-11-8-16(23(2)3)22-15(21-11)10-20-17(24)7-5-12-4-6-14(19)13(18)9-12/h4,6,8-9H,5,7,10H2,1-3H3,(H,20,24)
InChIKeyLNSCCYBXSTYSSM-UHFFFAOYSA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide
CID 122322284
3-(3-chloro-4-fluorophenyl)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]propanamide
CID 122319168
3-(3-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]propanamide
CID 122287404
2-(2,4-dichlorophenoxy)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]acetamide
CID 91966973
3-(3-chloro-4-fluorophenyl)-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide
CID 122253619
3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
CID 122290240
3-(3-chloro-4-fluorophenyl)-N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]propanamide
CID 122320904
(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 122322339
3-(3-chloro-4-fluorophenyl)-N-[2-(triazol-2-yl)ethyl]propanamide
CID 121177198
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 122322239
1-(4-chloro-3-methoxyphenyl)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]urea
CID 121137192
3-(3-chloro-4-fluorophenyl)-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122274396

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide (CID 122322348) is 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide is Cc1cc(N(C)C)nc(CNC(=O)CCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide?
The InChIKey is LNSCCYBXSTYSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-11-8-16(23(2)3)22-15(21-11)10-20-17(24)7-5-12-4-6-14(19)13(18)9-12/h4,6,8-9H,5,7,10H2,1-3H3,(H,20,24).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide?
3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide has a molecular weight of 350.83 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]propanamide is sourced from PubChem (CID 122322348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).