1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

C26H35N7O — CID 166148449

IUPAC1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(/C(C)=C/N(C)c2ccccc2)n1
InChIInChI=1S/C26H35N7O/c1-19(18-33(5)20-10-8-7-9-11-20)22-12-13-28-26(29-22)30-23-16-21(27)24(17-25(23)34-6)32(4)15-14-31(2)3/h7-13,16-18H,14-15,27H2,1-6H3,(H,28,29,30)/b19-18+
InChIKeyKKARRJFAGCBGKR-VHEBQXMUSA-N
MW461.61 g/mol
LogP4.31
Rot. Bonds10

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 166148449) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID166148449
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(/C(C)=C/N(C)c2ccccc2)n1
InChIInChI=1S/C26H35N7O/c1-19(18-33(5)20-10-8-7-9-11-20)22-12-13-28-26(29-22)30-23-16-21(27)24(17-25(23)34-6)32(4)15-14-31(2)3/h7-13,16-18H,14-15,27H2,1-6H3,(H,28,29,30)/b19-18+
InChIKeyKKARRJFAGCBGKR-VHEBQXMUSA-N
XLogP4.31
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-N-[2-(dimethylamino)phenyl]formamide
CID 138598835
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980
4-N-[4-(3-bromoanilino)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methanol
CID 145343691
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 153494787
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
CID 135203794
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-methoxybenzoyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 155239334
3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 130205760
4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 122666864
N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138538552

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (CID 166148449) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(/C(C)=C/N(C)c2ccccc2)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is KKARRJFAGCBGKR-VHEBQXMUSA-N. The full InChI is InChI=1S/C26H35N7O/c1-19(18-33(5)20-10-8-7-9-11-20)22-12-13-28-26(29-22)30-23-16-21(27)24(17-25(23)34-6)32(4)15-14-31(2)3/h7-13,16-18H,14-15,27H2,1-6H3,(H,28,29,30)/b19-18+.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 461.61 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[(E)-1-(N-methylanilino)prop-1-en-2-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 166148449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).