2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C26H32N6O3 — CID 25014760

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C26H32N6O3/c1-30(21-4-3-5-24(19-21)33-2)25-6-7-27-26(29-25)28-20-16-22(31-8-12-34-13-9-31)18-23(17-20)32-10-14-35-15-11-32/h3-7,16-19H,8-15H2,1-2H3,(H,27,28,29)
InChIKeyKMKFPXBYIRFWKQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.67
Rot. Bonds7

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 25014760) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID25014760
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C26H32N6O3/c1-30(21-4-3-5-24(19-21)33-2)25-6-7-27-26(29-25)28-20-16-22(31-8-12-34-13-9-31)18-23(17-20)32-10-14-35-15-11-32/h3-7,16-19H,8-15H2,1-2H3,(H,27,28,29)
InChIKeyKMKFPXBYIRFWKQ-UHFFFAOYSA-N
XLogP3.67
TPSA75.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 25014760) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KMKFPXBYIRFWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-30(21-4-3-5-24(19-21)33-2)25-6-7-27-26(29-25)28-20-16-22(31-8-12-34-13-9-31)18-23(17-20)32-10-14-35-15-11-32/h3-7,16-19H,8-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 476.58 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25014760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).