5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine

C25H31ClN6O4S — CID 25225945

IUPAC5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O4S/c1-4-36-20-15-17(32-11-13-35-14-12-32)9-10-18(20)29-25-30-23(27)22(26)24(31-25)28-19-7-5-6-8-21(19)37(33,34)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H4,27,28,29,30,31)
InChIKeyXZRUESZLTXWFGD-UHFFFAOYSA-N
MW547.08 g/mol
LogP4.62
Rot. Bonds9

About 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine

5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine (PubChem CID 25225945) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
PubChem CID25225945
Molecular FormulaC25H31ClN6O4S
Molecular Weight547.08 g/mol
Exact Mass546.18
IUPAC Name5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H31ClN6O4S/c1-4-36-20-15-17(32-11-13-35-14-12-32)9-10-18(20)29-25-30-23(27)22(26)24(31-25)28-19-7-5-6-8-21(19)37(33,34)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H4,27,28,29,30,31)
InChIKeyXZRUESZLTXWFGD-UHFFFAOYSA-N
XLogP4.62
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine (CID 25225945) is 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine is CCOc1cc(N2CCOCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is XZRUESZLTXWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-4-36-20-15-17(32-11-13-35-14-12-32)9-10-18(20)29-25-30-23(27)22(26)24(31-25)28-19-7-5-6-8-21(19)37(33,34)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H4,27,28,29,30,31).
What are the key properties of 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine?
5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 547.08 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 25225945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).