2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane

C27H39N7O — CID 143341180

IUPAC2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane
SMILESCC.CCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2cc(C)ccc2N)n1
InChIInChI=1S/C25H33N7O.C2H6/c1-4-13-32(14-5-2)24-17-25(33-15-11-20-8-6-7-12-27-20)30-23(29-24)18-28-31-22-16-19(3)9-10-21(22)26;1-2/h6-10,12,16-18,31H,4-5,11,13-15,26H2,1-3H3;1-2H3/b28-18+;
InChIKeyFVKRKKGGYHVPEB-JBQVUESZSA-N
MW477.66 g/mol
LogP5.48
Rot. Bonds12

About 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane

2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane (PubChem CID 143341180) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane.

Molecular Properties

Compound Name2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane
PubChem CID143341180
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane
SMILESCC.CCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2cc(C)ccc2N)n1
InChIInChI=1S/C25H33N7O.C2H6/c1-4-13-32(14-5-2)24-17-25(33-15-11-20-8-6-7-12-27-20)30-23(29-24)18-28-31-22-16-19(3)9-10-21(22)26;1-2/h6-10,12,16-18,31H,4-5,11,13-15,26H2,1-3H3;1-2H3/b28-18+;
InChIKeyFVKRKKGGYHVPEB-JBQVUESZSA-N
XLogP5.48
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-1H-indol-3-amine
CID 89332059
6-[(E)-[(2,5-dimethylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 143340667
4-methyl-2-N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]benzene-1,2-diamine
CID 11235876
6-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89358334
6-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89332198
2-[(E)-[(4,5-dimethylfuran-2-yl)hydrazinylidene]methyl]-N,N-dipropyl-6-(2-pyridin-2-ylethoxy)pyridin-4-amine;ethane
CID 143340929
6-[(E)-(3-methylphenyl)methylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 89358533
2-[(E)-(naphthalen-2-ylhydrazinylidene)methyl]-N,N-dipropyl-6-(2-pyridin-2-ylethoxy)pyridin-4-amine
CID 143341085
4-methyl-2-N-[[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylideneamino]benzene-1,2-diamine
CID 66648013
6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine
CID 143533368
4-[(2E)-2-[[6-[butyl(propyl)amino]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylidene]hydrazinyl]phenol
CID 143847127
ethane;6-(2-morpholin-4-ylethoxy)-2-[(E)-(naphthalen-2-ylhydrazinylidene)methyl]-N,N-dipropylpyrimidin-4-amine
CID 143533554

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane?
The IUPAC name of 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane (CID 143341180) is 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane.
What is the SMILES notation for 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane?
The canonical SMILES for 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane is CC.CCCN(CCC)c1cc(OCCc2ccccn2)nc(/C=N/Nc2cc(C)ccc2N)n1.
What is the InChIKey of 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane?
The InChIKey is FVKRKKGGYHVPEB-JBQVUESZSA-N. The full InChI is InChI=1S/C25H33N7O.C2H6/c1-4-13-32(14-5-2)24-17-25(33-15-11-20-8-6-7-12-27-20)30-23(29-24)18-28-31-22-16-19(3)9-10-21(22)26;1-2/h6-10,12,16-18,31H,4-5,11,13-15,26H2,1-3H3;1-2H3/b28-18+;.
What are the key properties of 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane?
2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane has a molecular weight of 477.66 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[4-(dipropylamino)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]methylideneamino]-4-methylbenzene-1,2-diamine;ethane is sourced from PubChem (CID 143341180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).