6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

C23H26ClN5O2 — CID 66637301

IUPAC6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3ccc(OC4CCNCC4)cc3)nc(N)c2C)ccc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-14-21(15-3-8-19(24)20(13-15)30-2)28-23(29-22(14)25)27-16-4-6-17(7-5-16)31-18-9-11-26-12-10-18/h3-8,13,18,26H,9-12H2,1-2H3,(H3,25,27,28,29)
InChIKeyWCRNXCIYBFBUOE-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.57
Rot. Bonds6

About 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 66637301) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID66637301
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3ccc(OC4CCNCC4)cc3)nc(N)c2C)ccc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-14-21(15-3-8-19(24)20(13-15)30-2)28-23(29-22(14)25)27-16-4-6-17(7-5-16)31-18-9-11-26-12-10-18/h3-8,13,18,26H,9-12H2,1-2H3,(H3,25,27,28,29)
InChIKeyWCRNXCIYBFBUOE-UHFFFAOYSA-N
XLogP4.57
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (CID 66637301) is 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is COc1cc(-c2nc(Nc3ccc(OC4CCNCC4)cc3)nc(N)c2C)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WCRNXCIYBFBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-14-21(15-3-8-19(24)20(13-15)30-2)28-23(29-22(14)25)27-16-4-6-17(7-5-16)31-18-9-11-26-12-10-18/h3-8,13,18,26H,9-12H2,1-2H3,(H3,25,27,28,29).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 439.95 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66637301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).