2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide

C21H18N4O4 — CID 109258234

IUPAC2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C21H18N4O4/c1-13(26)15-3-2-4-17(8-15)25-21-23-10-16(11-24-21)20(27)22-9-14-5-6-18-19(7-14)29-12-28-18/h2-8,10-11H,9,12H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyHGLXNCQKFDOHBO-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.08
Rot. Bonds6

About 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide

2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 109258234) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
PubChem CID109258234
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)c1
InChIInChI=1S/C21H18N4O4/c1-13(26)15-3-2-4-17(8-15)25-21-23-10-16(11-24-21)20(27)22-9-14-5-6-18-19(7-14)29-12-28-18/h2-8,10-11H,9,12H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyHGLXNCQKFDOHBO-UHFFFAOYSA-N
XLogP3.08
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide (CID 109258234) is 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide is CC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)cn2)c1.
What is the InChIKey of 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is HGLXNCQKFDOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13(26)15-3-2-4-17(8-15)25-21-23-10-16(11-24-21)20(27)22-9-14-5-6-18-19(7-14)29-12-28-18/h2-8,10-11H,9,12H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide?
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).