(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol

C21H29N3O4 — CID 135252928

IUPAC(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O4/c1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24)/t17-/m0/s1
InChIKeyBICPQIQPTGCZHV-KRWDZBQOSA-N
MW387.48 g/mol
LogP3.49
Rot. Bonds11

About (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol

(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 135252928) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol
PubChem CID135252928
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O4/c1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24)/t17-/m0/s1
InChIKeyBICPQIQPTGCZHV-KRWDZBQOSA-N
XLogP3.49
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;sulfane
CID 159892479
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
2-[2-(1,3-benzodioxol-5-yl)ethoxy]butan-1-ol
CID 14796695
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene
CID 172837162
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71822343
N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
CID 22007036
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol (CID 135252928) is (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol is CCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is BICPQIQPTGCZHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol?
(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 387.48 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 135252928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).