(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol

C19H28N4O3 — CID 70856449

IUPAC(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1
InChIInChI=1S/C19H28N4O3/c1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14/h7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23)/t15-/m0/s1
InChIKeyIKXJIBRDUIVJRD-HNNXBMFYSA-N
MW360.46 g/mol
LogP2.65
Rot. Bonds11

About (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol

(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 70856449) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID70856449
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1
InChIInChI=1S/C19H28N4O3/c1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14/h7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23)/t15-/m0/s1
InChIKeyIKXJIBRDUIVJRD-HNNXBMFYSA-N
XLogP2.65
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
(2S)-2-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450
(2S)-2-[[2-amino-5-[(3-methoxy-2,4-dimethylphenyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 160692279
2-[[5-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 134569147
(3R)-3-[[2-amino-5-(2-propan-2-yloxyethoxy)pyrimidin-4-yl]amino]heptan-1-ol
CID 130353425
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3-methoxy-1H-pyridin-4-one
CID 123748391
(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol
CID 135252928
(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 157246122
(2S)-2-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol;sulfane
CID 158174222
2-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 134569163
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol?
The IUPAC name of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol (CID 70856449) is (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol is CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is IKXJIBRDUIVJRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14/h7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol?
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 360.46 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 70856449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).