1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine

C24H35N5O — CID 170194379

IUPAC1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine
SMILESC=C(Nc1ccc(C)c(C)c1)NC1CCC(Oc2cc(NCCCC)ncn2)CC1
InChIInChI=1S/C24H35N5O/c1-5-6-13-25-23-15-24(27-16-26-23)30-22-11-9-20(10-12-22)28-19(4)29-21-8-7-17(2)18(3)14-21/h7-8,14-16,20,22,28-29H,4-6,9-13H2,1-3H3,(H,25,26,27)
InChIKeyHTRRSXUYZVBFMA-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.17
Rot. Bonds10

About 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine

1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine (PubChem CID 170194379) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine
PubChem CID170194379
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine
SMILESC=C(Nc1ccc(C)c(C)c1)NC1CCC(Oc2cc(NCCCC)ncn2)CC1
InChIInChI=1S/C24H35N5O/c1-5-6-13-25-23-15-24(27-16-26-23)30-22-11-9-20(10-12-22)28-19(4)29-21-8-7-17(2)18(3)14-21/h7-8,14-16,20,22,28-29H,4-6,9-13H2,1-3H3,(H,25,26,27)
InChIKeyHTRRSXUYZVBFMA-UHFFFAOYSA-N
XLogP5.17
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine?
The IUPAC name of 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine (CID 170194379) is 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine?
The canonical SMILES for 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine is C=C(Nc1ccc(C)c(C)c1)NC1CCC(Oc2cc(NCCCC)ncn2)CC1.
What is the InChIKey of 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine?
The InChIKey is HTRRSXUYZVBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-5-6-13-25-23-15-24(27-16-26-23)30-22-11-9-20(10-12-22)28-19(4)29-21-8-7-17(2)18(3)14-21/h7-8,14-16,20,22,28-29H,4-6,9-13H2,1-3H3,(H,25,26,27).
What are the key properties of 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine?
1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine has a molecular weight of 409.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-(butylamino)pyrimidin-4-yl]oxycyclohexyl]-1-N'-(3,4-dimethylphenyl)ethene-1,1-diamine is sourced from PubChem (CID 170194379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).