3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol

C26H42N4O4 — CID 67614917

IUPAC3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
SMILESCCCCOCC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCO)cc1OC
InChIInChI=1S/C26H42N4O4/c1-5-7-14-33-16-12-21(9-6-2)29-25-23(19(3)28-26(27)30-25)17-20-10-11-22(18-24(20)32-4)34-15-8-13-31/h10-11,18,21,31H,5-9,12-17H2,1-4H3,(H3,27,28,29,30)/t21-/m0/s1
InChIKeyZNDWACVTLIQQOB-NRFANRHFSA-N
MW474.65 g/mol
LogP4.52
Rot. Bonds17

About 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol

3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol (PubChem CID 67614917) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
PubChem CID67614917
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
SMILESCCCCOCC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCO)cc1OC
InChIInChI=1S/C26H42N4O4/c1-5-7-14-33-16-12-21(9-6-2)29-25-23(19(3)28-26(27)30-25)17-20-10-11-22(18-24(20)32-4)34-15-8-13-31/h10-11,18,21,31H,5-9,12-17H2,1-4H3,(H3,27,28,29,30)/t21-/m0/s1
InChIKeyZNDWACVTLIQQOB-NRFANRHFSA-N
XLogP4.52
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 67718276
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate
CID 66821073
1-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-4-methylpiperazin-2-one
CID 67702618
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
CID 138577907
2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol?
The IUPAC name of 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol (CID 67614917) is 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol is CCCCOCC[C@H](CCC)Nc1nc(N)nc(C)c1Cc1ccc(OCCCO)cc1OC.
What is the InChIKey of 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol?
The InChIKey is ZNDWACVTLIQQOB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-5-7-14-33-16-12-21(9-6-2)29-25-23(19(3)28-26(27)30-25)17-20-10-11-22(18-24(20)32-4)34-15-8-13-31/h10-11,18,21,31H,5-9,12-17H2,1-4H3,(H3,27,28,29,30)/t21-/m0/s1.
What are the key properties of 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol?
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol has a molecular weight of 474.65 g/mol, XLogP of 4.52, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 67614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).