4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine

C18H14Cl3N5O — CID 91335840

IUPAC4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine
SMILESCC(N=O)c1ccc(Nc2cc(-c3cc(Cl)cc(Cl)c3Cl)nc(N)n2)cc1
InChIInChI=1S/C18H14Cl3N5O/c1-9(26-27)10-2-4-12(5-3-10)23-16-8-15(24-18(22)25-16)13-6-11(19)7-14(20)17(13)21/h2-9H,1H3,(H3,22,23,24,25)
InChIKeyZDYBBWKLCKQXJW-UHFFFAOYSA-N
MW422.70 g/mol
LogP6.26
Rot. Bonds5

About 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine

4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine (PubChem CID 91335840) has the molecular formula C18H14Cl3N5O and a molecular weight of 422.70 g/mol. Its IUPAC name is 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine
PubChem CID91335840
Molecular FormulaC18H14Cl3N5O
Molecular Weight422.70 g/mol
Exact Mass421.03
IUPAC Name4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine
SMILESCC(N=O)c1ccc(Nc2cc(-c3cc(Cl)cc(Cl)c3Cl)nc(N)n2)cc1
InChIInChI=1S/C18H14Cl3N5O/c1-9(26-27)10-2-4-12(5-3-10)23-16-8-15(24-18(22)25-16)13-6-11(19)7-14(20)17(13)21/h2-9H,1H3,(H3,22,23,24,25)
InChIKeyZDYBBWKLCKQXJW-UHFFFAOYSA-N
XLogP6.26
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine (CID 91335840) is 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine is CC(N=O)c1ccc(Nc2cc(-c3cc(Cl)cc(Cl)c3Cl)nc(N)n2)cc1.
What is the InChIKey of 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is ZDYBBWKLCKQXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N5O/c1-9(26-27)10-2-4-12(5-3-10)23-16-8-15(24-18(22)25-16)13-6-11(19)7-14(20)17(13)21/h2-9H,1H3,(H3,22,23,24,25).
What are the key properties of 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine?
4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 422.70 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-nitrosoethyl)phenyl]-6-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91335840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).