N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide

C21H28N4O2 — CID 167555433

IUPACN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cc2nccc(C)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C21H28N4O2/c1-6-21(26)24-18-12-17(14-20-22-10-9-15(2)23-20)19(27-5)13-16(18)8-7-11-25(3)4/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3,(H,24,26)
InChIKeyRTPSWECUXOPPRG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.00
Rot. Bonds9

About N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide

N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 167555433) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID167555433
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cc2nccc(C)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C21H28N4O2/c1-6-21(26)24-18-12-17(14-20-22-10-9-15(2)23-20)19(27-5)13-16(18)8-7-11-25(3)4/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3,(H,24,26)
InChIKeyRTPSWECUXOPPRG-UHFFFAOYSA-N
XLogP3.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
CID 148831327
N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 158003631
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 121404172
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypiperidin-1-yl]benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;sulfane
CID 160860317
1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159883315
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(4-isocyanopiperidin-1-yl)benzoyl]pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide
CID 160541103
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 159231568
N-[5-[1-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]propan-2-yl]-2-[3-(dimethylamino)propyl]-4-methoxyphenyl]prop-2-enamide
CID 163751544
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-ethoxybenzoyl)-2-pyridinyl]methyl]-4-methoxyphenyl]prop-2-enamide
CID 158897475
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide
CID 161367031
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 155176447
N,N-dimethylpropan-1-amine;N-[4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-propylphenyl]prop-2-enamide
CID 156713246

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide (CID 167555433) is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2nccc(C)n2)c(OC)cc1CCCN(C)C.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is RTPSWECUXOPPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-21(26)24-18-12-17(14-20-22-10-9-15(2)23-20)19(27-5)13-16(18)8-7-11-25(3)4/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3,(H,24,26).
What are the key properties of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide?
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-methylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 167555433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).