N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide

C20H27FN6O — CID 166712125

IUPACN-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide
SMILESC/C(=N\c1c(C)ncnc1Nc1cccc(F)c1C)C(=O)NCCCN(C)C
InChIInChI=1S/C20H27FN6O/c1-13-16(21)8-6-9-17(13)26-19-18(14(2)23-12-24-19)25-15(3)20(28)22-10-7-11-27(4)5/h6,8-9,12H,7,10-11H2,1-5H3,(H,22,28)(H,23,24,26)/b25-15+
InChIKeyOURNYZQTDQABNY-MFKUBSTISA-N
MW386.48 g/mol
LogP3.14
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide

N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide (PubChem CID 166712125) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide
PubChem CID166712125
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC NameN-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide
SMILESC/C(=N\c1c(C)ncnc1Nc1cccc(F)c1C)C(=O)NCCCN(C)C
InChIInChI=1S/C20H27FN6O/c1-13-16(21)8-6-9-17(13)26-19-18(14(2)23-12-24-19)25-15(3)20(28)22-10-7-11-27(4)5/h6,8-9,12H,7,10-11H2,1-5H3,(H,22,28)(H,23,24,26)/b25-15+
InChIKeyOURNYZQTDQABNY-MFKUBSTISA-N
XLogP3.14
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide
CID 166944076
N-[3-(dimethylamino)propyl]-3-fluoropyridine-2-carboxamide
CID 110474763
N-[3-(dimethylamino)propyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 108524813
5-(2,6-difluoroanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109186081
N-[3-(dimethylamino)propyl]-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109116042
6-chloro-4-N-(3-fluoro-2-methylphenyl)pyrimidine-4,5-diamine
CID 63022392
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[2-(dimethylamino)ethyl]-N'-(2-fluorophenyl)oxamide
CID 7541475
6-(3-chloro-2-methylanilino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366792
2-N-[3-(dimethylamino)propyl]-4-N-(2-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109084078
3-(2,6-difluoroanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 109017023
6-N-[3-(dimethylamino)propyl]-4-N-(2-fluorophenyl)pyrimidine-4,6-diamine
CID 112857813

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide (CID 166712125) is N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide is C/C(=N\c1c(C)ncnc1Nc1cccc(F)c1C)C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide?
The InChIKey is OURNYZQTDQABNY-MFKUBSTISA-N. The full InChI is InChI=1S/C20H27FN6O/c1-13-16(21)8-6-9-17(13)26-19-18(14(2)23-12-24-19)25-15(3)20(28)22-10-7-11-27(4)5/h6,8-9,12H,7,10-11H2,1-5H3,(H,22,28)(H,23,24,26)/b25-15+.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide?
N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide has a molecular weight of 386.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[4-(3-fluoro-2-methylanilino)-6-methylpyrimidin-5-yl]iminopropanamide is sourced from PubChem (CID 166712125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).