(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C16H17FN4O2 — CID 70141483

IUPAC(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc(-c3ccc(F)c(N)c3)o2)N=C1N
InChIInChI=1S/C16H17FN4O2/c1-16(8-14(22)21(2)15(19)20-16)13-6-5-12(23-13)9-3-4-10(17)11(18)7-9/h3-7H,8,18H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeyZOCAUIAKCPYHJA-INIZCTEOSA-N
MW316.34 g/mol
LogP2.06
Rot. Bonds2

About (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70141483) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70141483
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc(-c3ccc(F)c(N)c3)o2)N=C1N
InChIInChI=1S/C16H17FN4O2/c1-16(8-14(22)21(2)15(19)20-16)13-6-5-12(23-13)9-3-4-10(17)11(18)7-9/h3-7H,8,18H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeyZOCAUIAKCPYHJA-INIZCTEOSA-N
XLogP2.06
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.06
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 (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70141483) is (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc(-c3ccc(F)c(N)c3)o2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is ZOCAUIAKCPYHJA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-16(8-14(22)21(2)15(19)20-16)13-6-5-12(23-13)9-3-4-10(17)11(18)7-9/h3-7H,8,18H2,1-2H3,(H2,19,20)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 316.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-(3-amino-4-fluorophenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70141483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).