1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine

C22H22ClN5O2 — CID 138483245

IUPAC1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)c(-c2nc(N=O)nc(-c3ccc(OC(C)C4CC4)cc3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-13(15-4-5-15)30-17-8-6-16(7-9-17)20-25-21(27-22(26-20)28-29)18-11-14(12-24-2)3-10-19(18)23/h3,6-11,13,15,24H,4-5,12H2,1-2H3
InChIKeyXGXCWTHTASGFOA-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.15
Rot. Bonds8

About 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine

1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine (PubChem CID 138483245) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine
PubChem CID138483245
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)c(-c2nc(N=O)nc(-c3ccc(OC(C)C4CC4)cc3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-13(15-4-5-15)30-17-8-6-16(7-9-17)20-25-21(27-22(26-20)28-29)18-11-14(12-24-2)3-10-19(18)23/h3,6-11,13,15,24H,4-5,12H2,1-2H3
InChIKeyXGXCWTHTASGFOA-UHFFFAOYSA-N
XLogP5.15
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine (CID 138483245) is 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine is CNCc1ccc(Cl)c(-c2nc(N=O)nc(-c3ccc(OC(C)C4CC4)cc3)n2)c1.
What is the InChIKey of 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine?
The InChIKey is XGXCWTHTASGFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13(15-4-5-15)30-17-8-6-16(7-9-17)20-25-21(27-22(26-20)28-29)18-11-14(12-24-2)3-10-19(18)23/h3,6-11,13,15,24H,4-5,12H2,1-2H3.
What are the key properties of 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine?
1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine has a molecular weight of 423.90 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-[4-(1-cyclopropylethoxy)phenyl]-6-nitroso-1,3,5-triazin-2-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 138483245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).