5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C16H14ClFN4O3 — CID 163362275

IUPAC5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C16H14ClFN4O3/c1-20-12(23)7-11(19-8-4-5-10(18)9(17)6-8)13-14(20)21(2)16(25)22(3)15(13)24/h4-7,19H,1-3H3
InChIKeyMBTAHXARGDAVLY-UHFFFAOYSA-N
MW364.76 g/mol
LogP1.47
Rot. Bonds2

About 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 163362275) has the molecular formula C16H14ClFN4O3 and a molecular weight of 364.76 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID163362275
Molecular FormulaC16H14ClFN4O3
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C16H14ClFN4O3/c1-20-12(23)7-11(19-8-4-5-10(18)9(17)6-8)13-14(20)21(2)16(25)22(3)15(13)24/h4-7,19H,1-3H3
InChIKeyMBTAHXARGDAVLY-UHFFFAOYSA-N
XLogP1.47
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 163362275) is 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c2n(C)c1=O.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is MBTAHXARGDAVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3/c1-20-12(23)7-11(19-8-4-5-10(18)9(17)6-8)13-14(20)21(2)16(25)22(3)15(13)24/h4-7,19H,1-3H3.
What are the key properties of 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 364.76 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)-1,3,8-trimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 163362275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).