N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

C16H15N3O3 — CID 122263824

IUPACN-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3/c20-16(11-3-4-14-15(5-11)22-9-21-14)17-7-12-6-13(10-1-2-10)19-8-18-12/h3-6,8,10H,1-2,7,9H2,(H,17,20)
InChIKeyPESRCYFOQLISCM-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.01
Rot. Bonds4

About N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 122263824) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID122263824
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3/c20-16(11-3-4-14-15(5-11)22-9-21-14)17-7-12-6-13(10-1-2-10)19-8-18-12/h3-6,8,10H,1-2,7,9H2,(H,17,20)
InChIKeyPESRCYFOQLISCM-UHFFFAOYSA-N
XLogP2.01
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzamide
CID 122263921
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2-fluorobenzamide
CID 122263742
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-[[2-[(2-methylbutanoylamino)methyl]-4-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 157016298
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110660300
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
CID 46394881
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91625618
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 122263824) is N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PESRCYFOQLISCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(11-3-4-14-15(5-11)22-9-21-14)17-7-12-6-13(10-1-2-10)19-8-18-12/h3-6,8,10H,1-2,7,9H2,(H,17,20).
What are the key properties of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 122263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).