1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea

C23H33N5O4 — CID 54373433

IUPAC1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
SMILESCCCCCC(CNC(=O)Nc1c(OCC)ncnc1N(C)C)c1cccc2c1OCO2
InChIInChI=1S/C23H33N5O4/c1-5-7-8-10-16(17-11-9-12-18-20(17)32-15-31-18)13-24-23(29)27-19-21(28(3)4)25-14-26-22(19)30-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3,(H2,24,27,29)
InChIKeyUUVAENAYRWBMDB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.16
Rot. Bonds11

About 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea

1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea (PubChem CID 54373433) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
PubChem CID54373433
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
SMILESCCCCCC(CNC(=O)Nc1c(OCC)ncnc1N(C)C)c1cccc2c1OCO2
InChIInChI=1S/C23H33N5O4/c1-5-7-8-10-16(17-11-9-12-18-20(17)32-15-31-18)13-24-23(29)27-19-21(28(3)4)25-14-26-22(19)30-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3,(H2,24,27,29)
InChIKeyUUVAENAYRWBMDB-UHFFFAOYSA-N
XLogP4.16
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 54260913
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
CID 139684161
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
CID 139706326
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]octanamide
CID 139706274
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(5-hydroxypentyl)phenyl]octanamide
CID 139706244
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(imidazol-1-ylmethyl)phenyl]octanamide
CID 67708202
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea?
The IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea (CID 54373433) is 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea?
The canonical SMILES for 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea is CCCCCC(CNC(=O)Nc1c(OCC)ncnc1N(C)C)c1cccc2c1OCO2.
What is the InChIKey of 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea?
The InChIKey is UUVAENAYRWBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-5-7-8-10-16(17-11-9-12-18-20(17)32-15-31-18)13-24-23(29)27-19-21(28(3)4)25-14-26-22(19)30-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3,(H2,24,27,29).
What are the key properties of 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea?
1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea has a molecular weight of 443.55 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea is sourced from PubChem (CID 54373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).