4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine

C24H19ClF6N8O3 — CID 19711148

IUPAC4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.NC(N)=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])O
InChIInChI=1S/C16H10ClF3N4.C8H8F3N3.HNO3/c17-14-8-10(4-6-21-14)13-5-7-22-15(24-13)23-12-3-1-2-11(9-12)16(18,19)20;9-8(10,11)5-2-1-3-6(4-5)14-7(12)13;2-1(3)4/h1-9H,(H,22,23,24);1-4H,(H4,12,13,14);(H,2,3,4)
InChIKeyUFIVUUOHJXBPBZ-UHFFFAOYSA-N
MW616.91 g/mol
LogP6.22
Rot. Bonds4

About 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine

4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 19711148) has the molecular formula C24H19ClF6N8O3 and a molecular weight of 616.91 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID19711148
Molecular FormulaC24H19ClF6N8O3
Molecular Weight616.91 g/mol
Exact Mass616.12
IUPAC Name4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine
SMILESFC(F)(F)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.NC(N)=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])O
InChIInChI=1S/C16H10ClF3N4.C8H8F3N3.HNO3/c17-14-8-10(4-6-21-14)13-5-7-22-15(24-13)23-12-3-1-2-11(9-12)16(18,19)20;9-8(10,11)5-2-1-3-6(4-5)14-7(12)13;2-1(3)4/h1-9H,(H,22,23,24);1-4H,(H4,12,13,14);(H,2,3,4)
InChIKeyUFIVUUOHJXBPBZ-UHFFFAOYSA-N
XLogP6.22
TPSA178.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.91
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine (CID 19711148) is 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine is FC(F)(F)c1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.NC(N)=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])O.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is UFIVUUOHJXBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4.C8H8F3N3.HNO3/c17-14-8-10(4-6-21-14)13-5-7-22-15(24-13)23-12-3-1-2-11(9-12)16(18,19)20;9-8(10,11)5-2-1-3-6(4-5)14-7(12)13;2-1(3)4/h1-9H,(H,22,23,24);1-4H,(H4,12,13,14);(H,2,3,4).
What are the key properties of 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine?
4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 616.91 g/mol, XLogP of 6.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;nitric acid;2-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 19711148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).