2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine

C25H31N7O2 — CID 42645951

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
SMILESCc1ccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)nc1
InChIInChI=1S/C25H31N7O2/c1-19-3-4-23(27-18-19)30(2)24-5-6-26-25(29-24)28-20-15-21(31-7-11-33-12-8-31)17-22(16-20)32-9-13-34-14-10-32/h3-6,15-18H,7-14H2,1-2H3,(H,26,28,29)
InChIKeyDLEDWJPQEHAYAR-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.36
Rot. Bonds6

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 42645951) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
PubChem CID42645951
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
SMILESCc1ccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)nc1
InChIInChI=1S/C25H31N7O2/c1-19-3-4-23(27-18-19)30(2)24-5-6-26-25(29-24)28-20-15-21(31-7-11-33-12-8-31)17-22(16-20)32-9-13-34-14-10-32/h3-6,15-18H,7-14H2,1-2H3,(H,26,28,29)
InChIKeyDLEDWJPQEHAYAR-UHFFFAOYSA-N
XLogP3.36
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.36
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-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine (CID 42645951) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine is Cc1ccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)nc1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is DLEDWJPQEHAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-19-3-4-23(27-18-19)30(2)24-5-6-26-25(29-24)28-20-15-21(31-7-11-33-12-8-31)17-22(16-20)32-9-13-34-14-10-32/h3-6,15-18H,7-14H2,1-2H3,(H,26,28,29).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 461.57 g/mol, XLogP of 3.36, 6 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-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 42645951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).