4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine

C20H18ClF2N5 — CID 170069546

IUPAC4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESC=Cc1ccccc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N
InChIInChI=1S/C20H18ClF2N5/c1-2-13-8-6-7-9-14(13)12-28(25)18-16(24)17(21)26-19(27-18)20(22,23)15-10-4-3-5-11-15/h2-11H,1,12,24-25H2
InChIKeyGIZINAJVCPMLBG-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.38
Rot. Bonds6

About 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine

4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (PubChem CID 170069546) has the molecular formula C20H18ClF2N5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
PubChem CID170069546
Molecular FormulaC20H18ClF2N5
Molecular Weight401.85 g/mol
Exact Mass401.12
IUPAC Name4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine
SMILESC=Cc1ccccc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N
InChIInChI=1S/C20H18ClF2N5/c1-2-13-8-6-7-9-14(13)12-28(25)18-16(24)17(21)26-19(27-18)20(22,23)15-10-4-3-5-11-15/h2-11H,1,12,24-25H2
InChIKeyGIZINAJVCPMLBG-UHFFFAOYSA-N
XLogP4.38
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The IUPAC name of 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine (CID 170069546) is 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is C=Cc1ccccc1CN(N)c1nc(C(F)(F)c2ccccc2)nc(Cl)c1N.
What is the InChIKey of 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
The InChIKey is GIZINAJVCPMLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5/c1-2-13-8-6-7-9-14(13)12-28(25)18-16(24)17(21)26-19(27-18)20(22,23)15-10-4-3-5-11-15/h2-11H,1,12,24-25H2.
What are the key properties of 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine?
4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine has a molecular weight of 401.85 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(2-ethenylphenyl)methyl]amino]-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-5-amine is sourced from PubChem (CID 170069546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).