4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol

C19H20Cl2N6O — CID 19709396

IUPAC4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
SMILESCN(c1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1)C1CCC(O)CC1
InChIInChI=1S/C19H20Cl2N6O/c1-27(12-3-5-13(28)6-4-12)19-22-9-16-17(26-19)18(24-10-23-16)25-11-2-7-14(20)15(21)8-11/h2,7-10,12-13,28H,3-6H2,1H3,(H,23,24,25)
InChIKeyQOBKLBBDUMNBFD-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.21
Rot. Bonds4

About 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol

4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol (PubChem CID 19709396) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
PubChem CID19709396
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
SMILESCN(c1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1)C1CCC(O)CC1
InChIInChI=1S/C19H20Cl2N6O/c1-27(12-3-5-13(28)6-4-12)19-22-9-16-17(26-19)18(24-10-23-16)25-11-2-7-14(20)15(21)8-11/h2,7-10,12-13,28H,3-6H2,1H3,(H,23,24,25)
InChIKeyQOBKLBBDUMNBFD-UHFFFAOYSA-N
XLogP4.21
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709306
4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
CID 67613244
4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927668
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
CID 70134791
4-N-(3-chloro-4-phenylmethoxyphenyl)-6-N-[4-(dimethylamino)cyclohexyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967383
4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709364
4-N-(3-chloro-4-fluorophenyl)-6-N-cyclohexyl-6-N-morpholin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 56982923
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]-methylamino]cyclohexan-1-ol
CID 10096488
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol (CID 19709396) is 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol is CN(c1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1)C1CCC(O)CC1.
What is the InChIKey of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
The InChIKey is QOBKLBBDUMNBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c1-27(12-3-5-13(28)6-4-12)19-22-9-16-17(26-19)18(24-10-23-16)25-11-2-7-14(20)15(21)8-11/h2,7-10,12-13,28H,3-6H2,1H3,(H,23,24,25).
What are the key properties of 4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol?
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol has a molecular weight of 419.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 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]-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 19709396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).