2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

C25H31N7O3 — CID 42645248

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIInChI=1S/C25H31N7O3/c1-30(22-4-3-5-24(28-22)33-2)23-6-7-26-25(29-23)27-19-16-20(31-8-12-34-13-9-31)18-21(17-19)32-10-14-35-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,26,27,29)
InChIKeyFWWFUGDJLTVEBU-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.06
Rot. Bonds7

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 42645248) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID42645248
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIInChI=1S/C25H31N7O3/c1-30(22-4-3-5-24(28-22)33-2)23-6-7-26-25(29-23)27-19-16-20(31-8-12-34-13-9-31)18-21(17-19)32-10-14-35-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,26,27,29)
InChIKeyFWWFUGDJLTVEBU-UHFFFAOYSA-N
XLogP3.06
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine (CID 42645248) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is FWWFUGDJLTVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-30(22-4-3-5-24(28-22)33-2)23-6-7-26-25(29-23)27-19-16-20(31-8-12-34-13-9-31)18-21(17-19)32-10-14-35-15-11-32/h3-7,16-18H,8-15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 477.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(6-methoxy-2-pyridinyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 42645248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).