1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

C18H25N5O3 — CID 155986978

IUPAC1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCn1cc(CN2CCCC3(CC2)Cc2c(n(C)c(=O)n(C)c2=O)O3)cn1
InChIInChI=1S/C18H25N5O3/c1-20-11-13(10-19-20)12-23-7-4-5-18(6-8-23)9-14-15(24)21(2)17(25)22(3)16(14)26-18/h10-11H,4-9,12H2,1-3H3
InChIKeyVSTDOPPGKMITEA-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.18
Rot. Bonds2

About 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione

1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (PubChem CID 155986978) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
PubChem CID155986978
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
SMILESCn1cc(CN2CCCC3(CC2)Cc2c(n(C)c(=O)n(C)c2=O)O3)cn1
InChIInChI=1S/C18H25N5O3/c1-20-11-13(10-19-20)12-23-7-4-5-18(6-8-23)9-14-15(24)21(2)17(25)22(3)16(14)26-18/h10-11H,4-9,12H2,1-3H3
InChIKeyVSTDOPPGKMITEA-UHFFFAOYSA-N
XLogP0.18
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The IUPAC name of 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione (CID 155986978) is 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The canonical SMILES for 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is Cn1cc(CN2CCCC3(CC2)Cc2c(n(C)c(=O)n(C)c2=O)O3)cn1.
What is the InChIKey of 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
The InChIKey is VSTDOPPGKMITEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-20-11-13(10-19-20)12-23-7-4-5-18(6-8-23)9-14-15(24)21(2)17(25)22(3)16(14)26-18/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione?
1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione is sourced from PubChem (CID 155986978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).