3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C15H18N6O4 — CID 118790380

IUPAC3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c1=O
InChIInChI=1S/C15H18N6O4/c1-19-14(23)9(5-16-15(19)24)4-13(22)20-3-2-12-11(7-20)21-10(8-25-12)6-17-18-21/h5-6,11-12H,2-4,7-8H2,1H3,(H,16,24)/t11-,12+/m0/s1
InChIKeyGFSPISDOPCZGGA-NWDGAFQWSA-N
MW346.35 g/mol
LogP-1.42
Rot. Bonds2

About 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 118790380) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID118790380
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c1=O
InChIInChI=1S/C15H18N6O4/c1-19-14(23)9(5-16-15(19)24)4-13(22)20-3-2-12-11(7-20)21-10(8-25-12)6-17-18-21/h5-6,11-12H,2-4,7-8H2,1H3,(H,16,24)/t11-,12+/m0/s1
InChIKeyGFSPISDOPCZGGA-NWDGAFQWSA-N
XLogP-1.42
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 118790380) is 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c1=O.
What is the InChIKey of 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is GFSPISDOPCZGGA-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-19-14(23)9(5-16-15(19)24)4-13(22)20-3-2-12-11(7-20)21-10(8-25-12)6-17-18-21/h5-6,11-12H,2-4,7-8H2,1H3,(H,16,24)/t11-,12+/m0/s1.
What are the key properties of 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 346.35 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118790380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).