N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide

C21H24N4O5 — CID 118652175

IUPACN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3cncnc3)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C21H24N4O5/c1-20(2)29-17-16(10-24-19(27)15-8-22-13-23-9-15)28-12-21(17,30-20)11-25-18(26)14-6-4-3-5-7-14/h3-9,13,16-17H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17-,21+/m1/s1
InChIKeyJNWYVZRCTIJONF-LZJOCLMNSA-N
MW412.45 g/mol
LogP0.93
Rot. Bonds6

About N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide

N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 118652175) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide
PubChem CID118652175
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3cncnc3)OC[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C21H24N4O5/c1-20(2)29-17-16(10-24-19(27)15-8-22-13-23-9-15)28-12-21(17,30-20)11-25-18(26)14-6-4-3-5-7-14/h3-9,13,16-17H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17-,21+/m1/s1
InChIKeyJNWYVZRCTIJONF-LZJOCLMNSA-N
XLogP0.93
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide (CID 118652175) is N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3cncnc3)OC[C@]2(CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is JNWYVZRCTIJONF-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-20(2)29-17-16(10-24-19(27)15-8-22-13-23-9-15)28-12-21(17,30-20)11-25-18(26)14-6-4-3-5-7-14/h3-9,13,16-17H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17-,21+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide?
N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118652175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).