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

C19H18Cl2N6O2 — CID 19709181

IUPAC4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18Cl2N6O2/c20-13-6-5-12(7-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)
InChIKeyPMSLDZYPUHLORD-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.53
Rot. Bonds5

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

4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19709181) has the molecular formula C19H18Cl2N6O2 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID19709181
Molecular FormulaC19H18Cl2N6O2
Molecular Weight433.30 g/mol
Exact Mass432.09
IUPAC Name4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18Cl2N6O2/c20-13-6-5-12(7-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)
InChIKeyPMSLDZYPUHLORD-UHFFFAOYSA-N
XLogP4.53
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 19709181) is 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PMSLDZYPUHLORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O2/c20-13-6-5-12(7-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25).
What are the key properties of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 433.30 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19709181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).