[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C17H17N5O5 — CID 43051011

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H17N5O5/c1-11-13(14-15(27-11)20-10-21(2)16(14)24)17(25)26-9-12(23)22(7-3-5-18)8-4-6-19/h10H,3-4,7-9H2,1-2H3
InChIKeySVNOTMWNHUYYQV-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.65
Rot. Bonds7

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 43051011) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID43051011
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H17N5O5/c1-11-13(14-15(27-11)20-10-21(2)16(14)24)17(25)26-9-12(23)22(7-3-5-18)8-4-6-19/h10H,3-4,7-9H2,1-2H3
InChIKeySVNOTMWNHUYYQV-UHFFFAOYSA-N
XLogP0.65
TPSA142.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 43051011) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is Cc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SVNOTMWNHUYYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-11-13(14-15(27-11)20-10-21(2)16(14)24)17(25)26-9-12(23)22(7-3-5-18)8-4-6-19/h10H,3-4,7-9H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 43051011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).