4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine

C31H29N5O — CID 11511463

IUPAC4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C31H29N5O/c1-36(29-18-20-33-31(35-29)32-19-17-24-11-5-2-6-12-24)27-21-28(26-15-9-4-10-16-26)30(34-22-27)37-23-25-13-7-3-8-14-25/h2-16,18,20-22H,17,19,23H2,1H3,(H,32,33,35)
InChIKeyKHAAASBBHHYHLQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.54
Rot. Bonds10

About 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 11511463) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID11511463
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C31H29N5O/c1-36(29-18-20-33-31(35-29)32-19-17-24-11-5-2-6-12-24)27-21-28(26-15-9-4-10-16-26)30(34-22-27)37-23-25-13-7-3-8-14-25/h2-16,18,20-22H,17,19,23H2,1H3,(H,32,33,35)
InChIKeyKHAAASBBHHYHLQ-UHFFFAOYSA-N
XLogP6.54
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine (CID 11511463) is 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine is CN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NCCc2ccccc2)n1.
What is the InChIKey of 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is KHAAASBBHHYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c1-36(29-18-20-33-31(35-29)32-19-17-24-11-5-2-6-12-24)27-21-28(26-15-9-4-10-16-26)30(34-22-27)37-23-25-13-7-3-8-14-25/h2-16,18,20-22H,17,19,23H2,1H3,(H,32,33,35).
What are the key properties of 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 487.61 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11511463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).