4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

C19H19Cl2N7O2 — CID 18967352

IUPAC4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cc(Nc2ncnc3cnc(NC4CCC(C(=O)O)CC4)nc23)cc1Cl
InChIInChI=1S/C19H19Cl2N7O2/c20-12-5-11(6-13(21)15(12)22)26-17-16-14(24-8-25-17)7-23-19(28-16)27-10-3-1-9(2-4-10)18(29)30/h5-10H,1-4,22H2,(H,29,30)(H,23,27,28)(H,24,25,26)
InChIKeySXAMWFDMLAAYLE-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.11
Rot. Bonds5

About 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 18967352) has the molecular formula C19H19Cl2N7O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID18967352
Molecular FormulaC19H19Cl2N7O2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESNc1c(Cl)cc(Nc2ncnc3cnc(NC4CCC(C(=O)O)CC4)nc23)cc1Cl
InChIInChI=1S/C19H19Cl2N7O2/c20-12-5-11(6-13(21)15(12)22)26-17-16-14(24-8-25-17)7-23-19(28-16)27-10-3-1-9(2-4-10)18(29)30/h5-10H,1-4,22H2,(H,29,30)(H,23,27,28)(H,24,25,26)
InChIKeySXAMWFDMLAAYLE-UHFFFAOYSA-N
XLogP4.11
TPSA138.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 18967352) is 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is Nc1c(Cl)cc(Nc2ncnc3cnc(NC4CCC(C(=O)O)CC4)nc23)cc1Cl.
What is the InChIKey of 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SXAMWFDMLAAYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2/c20-12-5-11(6-13(21)15(12)22)26-17-16-14(24-8-25-17)7-23-19(28-16)27-10-3-1-9(2-4-10)18(29)30/h5-10H,1-4,22H2,(H,29,30)(H,23,27,28)(H,24,25,26).
What are the key properties of 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 448.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-amino-3,5-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18967352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).