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

C30H32N6O2 — CID 134130557

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C30H32N6O2/c1-5-25(6-2-23(1)24-3-9-27(10-4-24)35-15-19-37-20-16-35)32-29-13-14-31-30(34-29)33-26-7-11-28(12-8-26)36-17-21-38-22-18-36/h1-14H,15-22H2,(H2,31,32,33,34)
InChIKeyUQSCFAUREHTYTL-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.30
Rot. Bonds7

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

2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 134130557) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine
PubChem CID134130557
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C30H32N6O2/c1-5-25(6-2-23(1)24-3-9-27(10-4-24)35-15-19-37-20-16-35)32-29-13-14-31-30(34-29)33-26-7-11-28(12-8-26)36-17-21-38-22-18-36/h1-14H,15-22H2,(H2,31,32,33,34)
InChIKeyUQSCFAUREHTYTL-UHFFFAOYSA-N
XLogP5.30
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine (CID 134130557) is 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine is c1cc(Nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UQSCFAUREHTYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-5-25(6-2-23(1)24-3-9-27(10-4-24)35-15-19-37-20-16-35)32-29-13-14-31-30(34-29)33-26-7-11-28(12-8-26)36-17-21-38-22-18-36/h1-14H,15-22H2,(H2,31,32,33,34).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 508.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-[4-(4-morpholin-4-ylphenyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134130557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).