2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C27H27N5O2 — CID 44532696

IUPAC2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESc1ccc(Oc2ccc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-2-4-24(5-3-1)34-25-12-10-22(11-13-25)29-26-14-15-28-27(31-26)30-23-8-6-21(7-9-23)20-32-16-18-33-19-17-32/h1-15H,16-20H2,(H2,28,29,30,31)
InChIKeyUDPKZUZXIGOHDH-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.59
Rot. Bonds8

About 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 44532696) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID44532696
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESc1ccc(Oc2ccc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-2-4-24(5-3-1)34-25-12-10-22(11-13-25)29-26-14-15-28-27(31-26)30-23-8-6-21(7-9-23)20-32-16-18-33-19-17-32/h1-15H,16-20H2,(H2,28,29,30,31)
InChIKeyUDPKZUZXIGOHDH-UHFFFAOYSA-N
XLogP5.59
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 44532696) is 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is c1ccc(Oc2ccc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is UDPKZUZXIGOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-4-24(5-3-1)34-25-12-10-22(11-13-25)29-26-14-15-28-27(31-26)30-23-8-6-21(7-9-23)20-32-16-18-33-19-17-32/h1-15H,16-20H2,(H2,28,29,30,31).
What are the key properties of 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 453.55 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(morpholin-4-ylmethyl)phenyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44532696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).