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

C25H29ClN6O2 — CID 25014843

IUPAC4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C25H29ClN6O2/c1-30(21-4-2-3-19(26)15-21)24-5-6-27-25(29-24)28-20-16-22(31-7-11-33-12-8-31)18-23(17-20)32-9-13-34-14-10-32/h2-6,15-18H,7-14H2,1H3,(H,27,28,29)
InChIKeyHLXNWJIVTARMJY-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.31
Rot. Bonds6

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

4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 25014843) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID25014843
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C25H29ClN6O2/c1-30(21-4-2-3-19(26)15-21)24-5-6-27-25(29-24)28-20-16-22(31-7-11-33-12-8-31)18-23(17-20)32-9-13-34-14-10-32/h2-6,15-18H,7-14H2,1H3,(H,27,28,29)
InChIKeyHLXNWJIVTARMJY-UHFFFAOYSA-N
XLogP4.31
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 25014843) is 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HLXNWJIVTARMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-30(21-4-2-3-19(26)15-21)24-5-6-27-25(29-24)28-20-16-22(31-7-11-33-12-8-31)18-23(17-20)32-9-13-34-14-10-32/h2-6,15-18H,7-14H2,1H3,(H,27,28,29).
What are the key properties of 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 481.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25014843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).