8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine

C19H13Cl2N7 — CID 169260201

IUPAC8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESClc1ccc(C=NNc2ncnc3c(Nc4cccc(Cl)c4)ncnc23)cc1
InChIInChI=1S/C19H13Cl2N7/c20-13-6-4-12(5-7-13)9-26-28-19-17-16(22-11-25-19)18(24-10-23-17)27-15-3-1-2-14(21)8-15/h1-11H,(H,22,25,28)(H,23,24,27)
InChIKeyCRBJCBBXLOEBRN-UHFFFAOYSA-N
MW410.27 g/mol
LogP4.92
Rot. Bonds5

About 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 169260201) has the molecular formula C19H13Cl2N7 and a molecular weight of 410.27 g/mol. Its IUPAC name is 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID169260201
Molecular FormulaC19H13Cl2N7
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESClc1ccc(C=NNc2ncnc3c(Nc4cccc(Cl)c4)ncnc23)cc1
InChIInChI=1S/C19H13Cl2N7/c20-13-6-4-12(5-7-13)9-26-28-19-17-16(22-11-25-19)18(24-10-23-17)27-15-3-1-2-14(21)8-15/h1-11H,(H,22,25,28)(H,23,24,27)
InChIKeyCRBJCBBXLOEBRN-UHFFFAOYSA-N
XLogP4.92
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol
CID 170312498
N-[(Z)-benzylideneamino]-3-chloroaniline
CID 6444517
4-N,6-N-bis[(E)-(4-chlorophenyl)methylideneamino]pyrimidine-4,6-diamine
CID 86279724
8-chloro-N-(3-chlorophenyl)quinazolin-4-amine;hydrochloride
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6,8-dibromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 23941005
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
N-[(E)-(3-chlorophenyl)methylideneamino]aniline
CID 12732295
N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 57203375
4-chloro-N-[(Z)-(4-chlorophenyl)methylideneamino]aniline
CID 5463108
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
4-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135730470

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 169260201) is 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine is Clc1ccc(C=NNc2ncnc3c(Nc4cccc(Cl)c4)ncnc23)cc1.
What is the InChIKey of 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is CRBJCBBXLOEBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N7/c20-13-6-4-12(5-7-13)9-26-28-19-17-16(22-11-25-19)18(24-10-23-17)27-15-3-1-2-14(21)8-15/h1-11H,(H,22,25,28)(H,23,24,27).
What are the key properties of 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 410.27 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 169260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).