6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C20H17F2N5O4 — CID 167771663

IUPAC6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cnc21
InChIInChI=1S/C20H17F2N5O4/c1-25-16-13(17(28)24-20(25)31)8-12(10-23-16)19(30)27-6-4-26(5-7-27)18(29)11-2-3-14(21)15(22)9-11/h2-3,8-10H,4-7H2,1H3,(H,24,28,31)
InChIKeyVAXMPZIMDTTYQF-UHFFFAOYSA-N
MW429.38 g/mol
LogP0.50
Rot. Bonds2

About 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 167771663) has the molecular formula C20H17F2N5O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID167771663
Molecular FormulaC20H17F2N5O4
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cnc21
InChIInChI=1S/C20H17F2N5O4/c1-25-16-13(17(28)24-20(25)31)8-12(10-23-16)19(30)27-6-4-26(5-7-27)18(29)11-2-3-14(21)15(22)9-11/h2-3,8-10H,4-7H2,1H3,(H,24,28,31)
InChIKeyVAXMPZIMDTTYQF-UHFFFAOYSA-N
XLogP0.50
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 167771663) is 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cnc21.
What is the InChIKey of 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VAXMPZIMDTTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4/c1-25-16-13(17(28)24-20(25)31)8-12(10-23-16)19(30)27-6-4-26(5-7-27)18(29)11-2-3-14(21)15(22)9-11/h2-3,8-10H,4-7H2,1H3,(H,24,28,31).
What are the key properties of 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 429.38 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167771663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).