1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea

C25H28Cl2N8O — CID 86279269

IUPAC1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea
SMILESCCCCCCNC(=O)N(/N=C/c1ccc(Cl)cc1)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C25H28Cl2N8O/c1-2-3-4-5-14-29-25(36)35(31-17-19-8-12-21(27)13-9-19)23-15-22(32-24(28)33-23)34-30-16-18-6-10-20(26)11-7-18/h6-13,15-17H,2-5,14H2,1H3,(H,29,36)(H3,28,32,33,34)/b30-16+,31-17+
InChIKeyFEKWUEKXUFGMHI-RVSCTIAXSA-N
MW527.46 g/mol
LogP5.94
Rot. Bonds11

About 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea

1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea (PubChem CID 86279269) has the molecular formula C25H28Cl2N8O and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea.

Molecular Properties

Compound Name1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea
PubChem CID86279269
Molecular FormulaC25H28Cl2N8O
Molecular Weight527.46 g/mol
Exact Mass526.18
IUPAC Name1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea
SMILESCCCCCCNC(=O)N(/N=C/c1ccc(Cl)cc1)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C25H28Cl2N8O/c1-2-3-4-5-14-29-25(36)35(31-17-19-8-12-21(27)13-9-19)23-15-22(32-24(28)33-23)34-30-16-18-6-10-20(26)11-7-18/h6-13,15-17H,2-5,14H2,1H3,(H,29,36)(H3,28,32,33,34)/b30-16+,31-17+
InChIKeyFEKWUEKXUFGMHI-RVSCTIAXSA-N
XLogP5.94
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea?
The IUPAC name of 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea (CID 86279269) is 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea.
What is the SMILES notation for 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea?
The canonical SMILES for 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea is CCCCCCNC(=O)N(/N=C/c1ccc(Cl)cc1)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea?
The InChIKey is FEKWUEKXUFGMHI-RVSCTIAXSA-N. The full InChI is InChI=1S/C25H28Cl2N8O/c1-2-3-4-5-14-29-25(36)35(31-17-19-8-12-21(27)13-9-19)23-15-22(32-24(28)33-23)34-30-16-18-6-10-20(26)11-7-18/h6-13,15-17H,2-5,14H2,1H3,(H,29,36)(H3,28,32,33,34)/b30-16+,31-17+.
What are the key properties of 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea?
1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea has a molecular weight of 527.46 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]pyrimidin-4-yl]-1-[(E)-(4-chlorophenyl)methylideneamino]-3-hexylurea is sourced from PubChem (CID 86279269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).