N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide

C23H30F2N6O — CID 143302649

IUPACN-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide
SMILESC=CC(=C(C)C)c1nc(NCCN(C)C)nc(N(C=O)c2c(F)cccc2F)c1CNC
InChIInChI=1S/C23H30F2N6O/c1-7-16(15(2)3)20-17(13-26-4)22(29-23(28-20)27-11-12-30(5)6)31(14-32)21-18(24)9-8-10-19(21)25/h7-10,14,26H,1,11-13H2,2-6H3,(H,27,28,29)
InChIKeyOYVOISPLYWHQMJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.72
Rot. Bonds11

About N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide

N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide (PubChem CID 143302649) has the molecular formula C23H30F2N6O and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide
PubChem CID143302649
Molecular FormulaC23H30F2N6O
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC NameN-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide
SMILESC=CC(=C(C)C)c1nc(NCCN(C)C)nc(N(C=O)c2c(F)cccc2F)c1CNC
InChIInChI=1S/C23H30F2N6O/c1-7-16(15(2)3)20-17(13-26-4)22(29-23(28-20)27-11-12-30(5)6)31(14-32)21-18(24)9-8-10-19(21)25/h7-10,14,26H,1,11-13H2,2-6H3,(H,27,28,29)
InChIKeyOYVOISPLYWHQMJ-UHFFFAOYSA-N
XLogP3.72
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-(4-methylpenta-1,3-dien-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 143596900
tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
CID 143302691
N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde
CID 143302428
N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide
CID 143302572
2-[2-[2-(dimethylamino)ethylamino]-6-fluorophenyl]acetic acid
CID 95454787
N-(6-fluoro-2-pyridinyl)-N',N'-dimethylethane-1,2-diamine
CID 61229371
2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine
CID 157438694
2-N-[2-(dimethylamino)ethyl]-8-fluoro-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 71498144
2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde
CID 174463393
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
2-chloro-N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-6-fluorobenzamide
CID 110445798
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide?
The IUPAC name of N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide (CID 143302649) is N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide is C=CC(=C(C)C)c1nc(NCCN(C)C)nc(N(C=O)c2c(F)cccc2F)c1CNC.
What is the InChIKey of N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide?
The InChIKey is OYVOISPLYWHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O/c1-7-16(15(2)3)20-17(13-26-4)22(29-23(28-20)27-11-12-30(5)6)31(14-32)21-18(24)9-8-10-19(21)25/h7-10,14,26H,1,11-13H2,2-6H3,(H,27,28,29).
What are the key properties of N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide?
N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide has a molecular weight of 444.53 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide is sourced from PubChem (CID 143302649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).