(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one

C20H13Cl2N3O4 — CID 1236781

IUPAC(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H13Cl2N3O4/c1-10-3-6-14(29-10)17(26)15-16(11-4-5-12(21)13(22)9-11)25(19(28)18(15)27)20-23-7-2-8-24-20/h2-9,16,27H,1H3/t16-/m0/s1
InChIKeyIPWWFPPCBNGCTN-INIZCTEOSA-N
MW430.25 g/mol
LogP4.47
Rot. Bonds4

About (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one

(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one (PubChem CID 1236781) has the molecular formula C20H13Cl2N3O4 and a molecular weight of 430.25 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one
PubChem CID1236781
Molecular FormulaC20H13Cl2N3O4
Molecular Weight430.25 g/mol
Exact Mass429.03
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C20H13Cl2N3O4/c1-10-3-6-14(29-10)17(26)15-16(11-4-5-12(21)13(22)9-11)25(19(28)18(15)27)20-23-7-2-8-24-20/h2-9,16,27H,1H3/t16-/m0/s1
InChIKeyIPWWFPPCBNGCTN-INIZCTEOSA-N
XLogP4.47
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one
CID 7082696
4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one;hydrochloride
CID 163330540
[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium
CID 145494763
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 3313805
2-(3,4-difluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023313
(2S)-4-hydroxy-2-(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 7472801
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3782168
2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58286227
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18814461
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023269
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 654648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one (CID 1236781) is (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one?
The InChIKey is IPWWFPPCBNGCTN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4/c1-10-3-6-14(29-10)17(26)15-16(11-4-5-12(21)13(22)9-11)25(19(28)18(15)27)20-23-7-2-8-24-20/h2-9,16,27H,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one?
(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one has a molecular weight of 430.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-pyrimidin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 1236781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).