[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine

C12H9Cl3N6 — CID 134998100

IUPAC[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine
SMILESNNC1=NC(c2ccc(Cl)cc2)N=C2N=C(Cl)N=C(Cl)C21
InChIInChI=1S/C12H9Cl3N6/c13-6-3-1-5(2-4-6)9-18-10-7(11(19-9)21-16)8(14)17-12(15)20-10/h1-4,7,9H,16H2,(H,19,21)
InChIKeyMSAXMFCKUYGWCJ-UHFFFAOYSA-N
MW343.61 g/mol
LogP2.47
Rot. Bonds1

About [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine

[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine (PubChem CID 134998100) has the molecular formula C12H9Cl3N6 and a molecular weight of 343.61 g/mol. Its IUPAC name is [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine.

Molecular Properties

Compound Name[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine
PubChem CID134998100
Molecular FormulaC12H9Cl3N6
Molecular Weight343.61 g/mol
Exact Mass342.00
IUPAC Name[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine
SMILESNNC1=NC(c2ccc(Cl)cc2)N=C2N=C(Cl)N=C(Cl)C21
InChIInChI=1S/C12H9Cl3N6/c13-6-3-1-5(2-4-6)9-18-10-7(11(19-9)21-16)8(14)17-12(15)20-10/h1-4,7,9H,16H2,(H,19,21)
InChIKeyMSAXMFCKUYGWCJ-UHFFFAOYSA-N
XLogP2.47
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine?
The IUPAC name of [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine (CID 134998100) is [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine.
What is the SMILES notation for [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine?
The canonical SMILES for [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine is NNC1=NC(c2ccc(Cl)cc2)N=C2N=C(Cl)N=C(Cl)C21.
What is the InChIKey of [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine?
The InChIKey is MSAXMFCKUYGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N6/c13-6-3-1-5(2-4-6)9-18-10-7(11(19-9)21-16)8(14)17-12(15)20-10/h1-4,7,9H,16H2,(H,19,21).
What are the key properties of [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine?
[2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine has a molecular weight of 343.61 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-7-(4-chlorophenyl)-4a,7-dihydropyrimido[4,5-d]pyrimidin-5-yl]hydrazine is sourced from PubChem (CID 134998100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).