2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one

C18H19FN4OS — CID 89247675

IUPAC2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(c2ccc(-c3ccc(F)c(N)c3)s2)(C2CC2)N=C1N
InChIInChI=1S/C18H19FN4OS/c1-23-16(24)9-18(11-3-4-11,22-17(23)21)15-7-6-14(25-15)10-2-5-12(19)13(20)8-10/h2,5-8,11H,3-4,9,20H2,1H3,(H2,21,22)
InChIKeyLNBYSIKSFONSQG-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.92
Rot. Bonds3

About 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one

2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one (PubChem CID 89247675) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one
PubChem CID89247675
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one
SMILESCN1C(=O)CC(c2ccc(-c3ccc(F)c(N)c3)s2)(C2CC2)N=C1N
InChIInChI=1S/C18H19FN4OS/c1-23-16(24)9-18(11-3-4-11,22-17(23)21)15-7-6-14(25-15)10-2-5-12(19)13(20)8-10/h2,5-8,11H,3-4,9,20H2,1H3,(H2,21,22)
InChIKeyLNBYSIKSFONSQG-UHFFFAOYSA-N
XLogP2.92
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one (CID 89247675) is 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one is CN1C(=O)CC(c2ccc(-c3ccc(F)c(N)c3)s2)(C2CC2)N=C1N.
What is the InChIKey of 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one?
The InChIKey is LNBYSIKSFONSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-23-16(24)9-18(11-3-4-11,22-17(23)21)15-7-6-14(25-15)10-2-5-12(19)13(20)8-10/h2,5-8,11H,3-4,9,20H2,1H3,(H2,21,22).
What are the key properties of 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one?
2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one has a molecular weight of 358.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89247675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).