[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C19H22N4O3 — CID 109299158

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccnc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C19H22N4O3/c1-13-5-8-23(9-6-13)18(24)15-4-7-20-19(22-15)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H,20,21,22)
InChIKeyHNIDDPNHZZXFPF-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.69
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 109299158) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID109299158
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccnc(NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C19H22N4O3/c1-13-5-8-23(9-6-13)18(24)15-4-7-20-19(22-15)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H,20,21,22)
InChIKeyHNIDDPNHZZXFPF-UHFFFAOYSA-N
XLogP2.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109298799
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299156
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206408
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304850
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
[2-(cycloheptylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299197
N-(1,3-benzodioxol-5-yl)-6-(4-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095533
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 109299158) is [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccnc(NCc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HNIDDPNHZZXFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-5-8-23(9-6-13)18(24)15-4-7-20-19(22-15)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H,20,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109299158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).