6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine

C28H26N6O — CID 11655578

IUPAC6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C28H26N6O/c29-27-26(25(33-28(30)34-27)18-35-17-19-6-2-1-3-7-19)21-10-12-23(13-11-21)31-15-20-14-22-8-4-5-9-24(22)32-16-20/h1-14,16,31H,15,17-18H2,(H4,29,30,33,34)
InChIKeyMGHLQXSUSIVMRA-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.19
Rot. Bonds8

About 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine

6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 11655578) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID11655578
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C28H26N6O/c29-27-26(25(33-28(30)34-27)18-35-17-19-6-2-1-3-7-19)21-10-12-23(13-11-21)31-15-20-14-22-8-4-5-9-24(22)32-16-20/h1-14,16,31H,15,17-18H2,(H4,29,30,33,34)
InChIKeyMGHLQXSUSIVMRA-UHFFFAOYSA-N
XLogP5.19
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine (CID 11655578) is 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MGHLQXSUSIVMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c29-27-26(25(33-28(30)34-27)18-35-17-19-6-2-1-3-7-19)21-10-12-23(13-11-21)31-15-20-14-22-8-4-5-9-24(22)32-16-20/h1-14,16,31H,15,17-18H2,(H4,29,30,33,34).
What are the key properties of 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine?
6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 462.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxymethyl)-5-[4-(quinolin-3-ylmethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).