4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

C20H19ClF3N7O — CID 146583807

IUPAC4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCc1ncc(Nc2cc(NCC(C)(C)N=O)nc(-c3cccc(C(F)(F)F)n3)n2)cc1Cl
InChIInChI=1S/C20H19ClF3N7O/c1-11-13(21)7-12(9-25-11)27-17-8-16(26-10-19(2,3)31-32)29-18(30-17)14-5-4-6-15(28-14)20(22,23)24/h4-9H,10H2,1-3H3,(H2,26,27,29,30)
InChIKeyLDZWBNXDUPAPLX-UHFFFAOYSA-N
MW465.87 g/mol
LogP5.61
Rot. Bonds7

About 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine

4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 146583807) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID146583807
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCc1ncc(Nc2cc(NCC(C)(C)N=O)nc(-c3cccc(C(F)(F)F)n3)n2)cc1Cl
InChIInChI=1S/C20H19ClF3N7O/c1-11-13(21)7-12(9-25-11)27-17-8-16(26-10-19(2,3)31-32)29-18(30-17)14-5-4-6-15(28-14)20(22,23)24/h4-9H,10H2,1-3H3,(H2,26,27,29,30)
InChIKeyLDZWBNXDUPAPLX-UHFFFAOYSA-N
XLogP5.61
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.87
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine (CID 146583807) is 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is Cc1ncc(Nc2cc(NCC(C)(C)N=O)nc(-c3cccc(C(F)(F)F)n3)n2)cc1Cl.
What is the InChIKey of 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is LDZWBNXDUPAPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c1-11-13(21)7-12(9-25-11)27-17-8-16(26-10-19(2,3)31-32)29-18(30-17)14-5-4-6-15(28-14)20(22,23)24/h4-9H,10H2,1-3H3,(H2,26,27,29,30).
What are the key properties of 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 465.87 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-6-methyl-3-pyridinyl)-6-N-(2-methyl-2-nitrosopropyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 146583807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).