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

C19H19ClN6O2 — CID 19709192

IUPAC4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClN6O2/c20-12-2-1-3-14(8-12)24-17-16-15(22-10-23-17)9-21-19(26-16)25-13-6-4-11(5-7-13)18(27)28/h1-3,8-11,13H,4-7H2,(H,27,28)(H,21,25,26)(H,22,23,24)
InChIKeyCFQSIENSVNQBSP-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.87
Rot. Bonds5

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

4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19709192) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID19709192
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClN6O2/c20-12-2-1-3-14(8-12)24-17-16-15(22-10-23-17)9-21-19(26-16)25-13-6-4-11(5-7-13)18(27)28/h1-3,8-11,13H,4-7H2,(H,27,28)(H,21,25,26)(H,22,23,24)
InChIKeyCFQSIENSVNQBSP-UHFFFAOYSA-N
XLogP3.87
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 19709192) is 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CFQSIENSVNQBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c20-12-2-1-3-14(8-12)24-17-16-15(22-10-23-17)9-21-19(26-16)25-13-6-4-11(5-7-13)18(27)28/h1-3,8-11,13H,4-7H2,(H,27,28)(H,21,25,26)(H,22,23,24).
What are the key properties of 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19709192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).