6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine

C19H13Cl2F4N5O — CID 25259616

IUPAC6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H13Cl2F4N5O/c20-12-3-1-11(2-4-12)10-26-30-18-28-15(21)9-16(29-18)27-13-5-7-14(8-6-13)31-19(24,25)17(22)23/h1-10,17H,(H2,27,28,29,30)/b26-10+
InChIKeyLYBXVYWXWJRIIL-NSKAYECMSA-N
MW474.25 g/mol
LogP6.21
Rot. Bonds8

About 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine

6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 25259616) has the molecular formula C19H13Cl2F4N5O and a molecular weight of 474.25 g/mol. Its IUPAC name is 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID25259616
Molecular FormulaC19H13Cl2F4N5O
Molecular Weight474.25 g/mol
Exact Mass473.04
IUPAC Name6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H13Cl2F4N5O/c20-12-3-1-11(2-4-12)10-26-30-18-28-15(21)9-16(29-18)27-13-5-7-14(8-6-13)31-19(24,25)17(22)23/h1-10,17H,(H2,27,28,29,30)/b26-10+
InChIKeyLYBXVYWXWJRIIL-NSKAYECMSA-N
XLogP6.21
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine (CID 25259616) is 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine is FC(F)C(F)(F)Oc1ccc(Nc2cc(Cl)nc(N/N=C/c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is LYBXVYWXWJRIIL-NSKAYECMSA-N. The full InChI is InChI=1S/C19H13Cl2F4N5O/c20-12-3-1-11(2-4-12)10-26-30-18-28-15(21)9-16(29-18)27-13-5-7-14(8-6-13)31-19(24,25)17(22)23/h1-10,17H,(H2,27,28,29,30)/b26-10+.
What are the key properties of 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine?
6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 474.25 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).