3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol

C21H32N4O2 — CID 135229069

IUPAC3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC(CCO)Nc1nc(N)ncc1OCCCc1ccc(CC)cc1
InChIInChI=1S/C21H32N4O2/c1-3-6-18(12-13-26)24-20-19(15-23-21(22)25-20)27-14-5-7-17-10-8-16(4-2)9-11-17/h8-11,15,18,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25)
InChIKeyYIOZINGWKYWJMG-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.60
Rot. Bonds12

About 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol

3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 135229069) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
PubChem CID135229069
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
SMILESCCCC(CCO)Nc1nc(N)ncc1OCCCc1ccc(CC)cc1
InChIInChI=1S/C21H32N4O2/c1-3-6-18(12-13-26)24-20-19(15-23-21(22)25-20)27-14-5-7-17-10-8-16(4-2)9-11-17/h8-11,15,18,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25)
InChIKeyYIOZINGWKYWJMG-UHFFFAOYSA-N
XLogP3.60
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
(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-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450
(3S)-3-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
CID 157247821
3-[[2-amino-5-[(1-methylindazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 123278214
2-[[2-amino-4-(1-hydroxyheptan-3-ylamino)pyrimidin-5-yl]oxymethyl]-3,5-dimethyl-1H-pyridin-4-one
CID 123296948
(3S)-3-[[2-amino-5-[(2,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol
CID 70856096
(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
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
(3R)-3-[(2-methyl-5-phenylmethoxypyrimidin-4-yl)amino]heptan-1-ol
CID 135252916

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The IUPAC name of 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol (CID 135229069) is 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol.
What is the SMILES notation for 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The canonical SMILES for 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol is CCCC(CCO)Nc1nc(N)ncc1OCCCc1ccc(CC)cc1.
What is the InChIKey of 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
The InChIKey is YIOZINGWKYWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-3-6-18(12-13-26)24-20-19(15-23-21(22)25-20)27-14-5-7-17-10-8-16(4-2)9-11-17/h8-11,15,18,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol?
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 372.51 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 135229069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).