(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one

C22H22N4OS2 — CID 89247993

IUPAC(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(Sc2ccccc2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N
InChIInChI=1S/C22H22N4OS2/c1-22(18-12-15(13-28-18)14-7-6-8-16(23)11-14)19(20(27)26(2)21(24)25-22)29-17-9-4-3-5-10-17/h3-13,19H,23H2,1-2H3,(H2,24,25)/t19?,22-/m1/s1
InChIKeyUSWGXNXJEBNBEE-AVKWCDSFSA-N
MW422.58 g/mol
LogP4.16
Rot. Bonds4

About (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one (PubChem CID 89247993) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
PubChem CID89247993
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(Sc2ccccc2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N
InChIInChI=1S/C22H22N4OS2/c1-22(18-12-15(13-28-18)14-7-6-8-16(23)11-14)19(20(27)26(2)21(24)25-22)29-17-9-4-3-5-10-17/h3-13,19H,23H2,1-2H3,(H2,24,25)/t19?,22-/m1/s1
InChIKeyUSWGXNXJEBNBEE-AVKWCDSFSA-N
XLogP4.16
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one (CID 89247993) is (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one is CN1C(=O)C(Sc2ccccc2)[C@@](C)(c2cc(-c3cccc(N)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one?
The InChIKey is USWGXNXJEBNBEE-AVKWCDSFSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-22(18-12-15(13-28-18)14-7-6-8-16(23)11-14)19(20(27)26(2)21(24)25-22)29-17-9-4-3-5-10-17/h3-13,19H,23H2,1-2H3,(H2,24,25)/t19?,22-/m1/s1.
What are the key properties of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one has a molecular weight of 422.58 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89247993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).