8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione

C23H23ClN6O3 — CID 177233983

IUPAC8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione
SMILESCc1nc2c(nc(C3CCOC(c4cnn(C)c4)C3)c(=O)n2-c2ccc(Cl)cc2)c(=O)n1C
InChIInChI=1S/C23H23ClN6O3/c1-13-26-21-20(22(31)29(13)3)27-19(23(32)30(21)17-6-4-16(24)5-7-17)14-8-9-33-18(10-14)15-11-25-28(2)12-15/h4-7,11-12,14,18H,8-10H2,1-3H3
InChIKeyKEKKOZSYSPDNRT-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.81
Rot. Bonds3

About 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione

8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione (PubChem CID 177233983) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione
PubChem CID177233983
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione
SMILESCc1nc2c(nc(C3CCOC(c4cnn(C)c4)C3)c(=O)n2-c2ccc(Cl)cc2)c(=O)n1C
InChIInChI=1S/C23H23ClN6O3/c1-13-26-21-20(22(31)29(13)3)27-19(23(32)30(21)17-6-4-16(24)5-7-17)14-8-9-33-18(10-14)15-11-25-28(2)12-15/h4-7,11-12,14,18H,8-10H2,1-3H3
InChIKeyKEKKOZSYSPDNRT-UHFFFAOYSA-N
XLogP2.81
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-chlorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazin-6-one
CID 177233936
8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612101
8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 172612161
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612170
8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one
CID 170711937
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]imidazo[1,2-a]pyridine
CID 178069922
5-(4-chloro-2-fluorophenyl)-7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[2,3-d]pyrimidin-4-one
CID 170182288
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157044391
10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152190
6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887397
8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
CID 157044351

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione?
The IUPAC name of 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione (CID 177233983) is 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione.
What is the SMILES notation for 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione?
The canonical SMILES for 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione is Cc1nc2c(nc(C3CCOC(c4cnn(C)c4)C3)c(=O)n2-c2ccc(Cl)cc2)c(=O)n1C.
What is the InChIKey of 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione?
The InChIKey is KEKKOZSYSPDNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-13-26-21-20(22(31)29(13)3)27-19(23(32)30(21)17-6-4-16(24)5-7-17)14-8-9-33-18(10-14)15-11-25-28(2)12-15/h4-7,11-12,14,18H,8-10H2,1-3H3.
What are the key properties of 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione?
8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione has a molecular weight of 466.93 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine-4,7-dione is sourced from PubChem (CID 177233983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).