[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C16H26N4O3 — CID 72932601

IUPAC[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(CO)(CCCOC)C2)cn1
InChIInChI=1S/C16H26N4O3/c1-17-15-18-9-13(10-19-15)14(22)20-7-3-5-16(11-20,12-21)6-4-8-23-2/h9-10,21H,3-8,11-12H2,1-2H3,(H,17,18,19)
InChIKeyARAYYEGICFTANM-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.16
Rot. Bonds7

About [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 72932601) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID72932601
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCCC(CO)(CCCOC)C2)cn1
InChIInChI=1S/C16H26N4O3/c1-17-15-18-9-13(10-19-15)14(22)20-7-3-5-16(11-20,12-21)6-4-8-23-2/h9-10,21H,3-8,11-12H2,1-2H3,(H,17,18,19)
InChIKeyARAYYEGICFTANM-UHFFFAOYSA-N
XLogP1.16
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72873894
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 97153059
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 97123436
[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 72892757
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 97120712
(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
CID 97132051
[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 72925090
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97138469
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 72932601) is [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCCC(CO)(CCCOC)C2)cn1.
What is the InChIKey of [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is ARAYYEGICFTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-17-15-18-9-13(10-19-15)14(22)20-7-3-5-16(11-20,12-21)6-4-8-23-2/h9-10,21H,3-8,11-12H2,1-2H3,(H,17,18,19).
What are the key properties of [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 322.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72932601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).