N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C18H24N6O — CID 137381027

IUPACN-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN(C)C)ccc1Nc1cc(N(C)C)ncn1
InChIInChI=1S/C18H24N6O/c1-6-18(25)22-15-9-13(11-23(2)3)7-8-14(15)21-16-10-17(24(4)5)20-12-19-16/h6-10,12H,1,11H2,2-5H3,(H,22,25)(H,19,20,21)
InChIKeyOHPFBCFBPSIPAY-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.47
Rot. Bonds7

About N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 137381027) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID137381027
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC NameN-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN(C)C)ccc1Nc1cc(N(C)C)ncn1
InChIInChI=1S/C18H24N6O/c1-6-18(25)22-15-9-13(11-23(2)3)7-8-14(15)21-16-10-17(24(4)5)20-12-19-16/h6-10,12H,1,11H2,2-5H3,(H,22,25)(H,19,20,21)
InChIKeyOHPFBCFBPSIPAY-UHFFFAOYSA-N
XLogP2.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 137380915
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 118025209
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118029325
N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175
N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 140856204
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-[3-(dimethylamino)propyl]phenyl]acetamide
CID 144831723
N-[2-[(6-aminopyrimidin-4-yl)amino]-3-methylphenyl]prop-2-enamide
CID 118029225
N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 123705185
N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 146470479

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 137381027) is N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN(C)C)ccc1Nc1cc(N(C)C)ncn1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OHPFBCFBPSIPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-6-18(25)22-15-9-13(11-23(2)3)7-8-14(15)21-16-10-17(24(4)5)20-12-19-16/h6-10,12H,1,11H2,2-5H3,(H,22,25)(H,19,20,21).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 340.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137381027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).