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

C18H27N3O3 — CID 72941342

IUPAC(2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1(CO)CCCN(C(=O)c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C18H27N3O3/c1-24-9-3-7-18(13-22)6-2-8-21(12-18)17(23)15-10-19-16(20-11-15)14-4-5-14/h10-11,14,22H,2-9,12-13H2,1H3
InChIKeyBHNHJLHXHNAATI-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.00
Rot. Bonds7

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

(2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 72941342) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID72941342
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1(CO)CCCN(C(=O)c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C18H27N3O3/c1-24-9-3-7-18(13-22)6-2-8-21(12-18)17(23)15-10-19-16(20-11-15)14-4-5-14/h10-11,14,22H,2-9,12-13H2,1H3
InChIKeyBHNHJLHXHNAATI-UHFFFAOYSA-N
XLogP2.00
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R*,4R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72863329
(3-(3-Methoxypropyl)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-piperidinyl)methanol
CID 72932601
3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72842053
{9-[(2-Cyclopropylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol
CID 74233946
[3-(3-Methoxypropyl)-1-(5-pyrimidinylmethyl)-3-piperidinyl]methanol
CID 72927990
2-Cyclopropyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrimidine-5-carboxamide
CID 74234452
N-(cyclohexylmethyl)-2-cyclopropyl-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
CID 137992384
[1-[(2-Ethylpyrimidin-5-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91783038
{3-(Cyclopropylmethyl)-1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol
CID 70730970
1-{1-[(2-Ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol
CID 70740541
3-Methyl-1-{1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-1-butanol
CID 70753791
2-Ethyl-5-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}pyrimidine
CID 70777430

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 72941342) is (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCCC1(CO)CCCN(C(=O)c2cnc(C3CC3)nc2)C1.
What is the InChIKey of (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is BHNHJLHXHNAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-9-3-7-18(13-22)6-2-8-21(12-18)17(23)15-10-19-16(20-11-15)14-4-5-14/h10-11,14,22H,2-9,12-13H2,1H3.
What are the key properties of (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone?
(2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 333.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylpyrimidin-5-yl)-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72941342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).