2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine

C20H16FN7OS — CID 146886479

IUPAC2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESNC(=C/C(=N/Cc1ccccc1F)c1ccon1)c1ncc(-c2nccs2)c(N)n1
InChIInChI=1S/C20H16FN7OS/c21-14-4-2-1-3-12(14)10-25-17(16-5-7-29-28-16)9-15(22)19-26-11-13(18(23)27-19)20-24-6-8-30-20/h1-9,11H,10,22H2,(H2,23,26,27)/b15-9?,25-17-
InChIKeyVRSVBBXTZCIGQQ-XQMASWKBSA-N
MW421.46 g/mol
LogP3.30
Rot. Bonds6

About 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine

2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 146886479) has the molecular formula C20H16FN7OS and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID146886479
Molecular FormulaC20H16FN7OS
Molecular Weight421.46 g/mol
Exact Mass421.11
IUPAC Name2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESNC(=C/C(=N/Cc1ccccc1F)c1ccon1)c1ncc(-c2nccs2)c(N)n1
InChIInChI=1S/C20H16FN7OS/c21-14-4-2-1-3-12(14)10-25-17(16-5-7-29-28-16)9-15(22)19-26-11-13(18(23)27-19)20-24-6-8-30-20/h1-9,11H,10,22H2,(H2,23,26,27)/b15-9?,25-17-
InChIKeyVRSVBBXTZCIGQQ-XQMASWKBSA-N
XLogP3.30
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine (CID 146886479) is 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine is NC(=C/C(=N/Cc1ccccc1F)c1ccon1)c1ncc(-c2nccs2)c(N)n1.
What is the InChIKey of 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is VRSVBBXTZCIGQQ-XQMASWKBSA-N. The full InChI is InChI=1S/C20H16FN7OS/c21-14-4-2-1-3-12(14)10-25-17(16-5-7-29-28-16)9-15(22)19-26-11-13(18(23)27-19)20-24-6-8-30-20/h1-9,11H,10,22H2,(H2,23,26,27)/b15-9?,25-17-.
What are the key properties of 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine?
2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 421.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-[(2-fluorophenyl)methylimino]-3-(1,2-oxazol-3-yl)prop-1-enyl]-5-(1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 146886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).