[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium

C18H26N4O4P+ — CID 175327895

IUPAC[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(CO[P+](=O)O)ccc1OC
InChIInChI=1S/C18H25N4O4P/c1-4-5-8-20-17-15(12(2)21-18(19)22-17)10-14-9-13(11-26-27(23)24)6-7-16(14)25-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H3-,19,20,21,22,23,24)/p+1
InChIKeyOYSHIMSEXGITTK-UHFFFAOYSA-O
MW393.40 g/mol
LogP3.34
Rot. Bonds10

About [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium

[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium (PubChem CID 175327895) has the molecular formula C18H26N4O4P+ and a molecular weight of 393.40 g/mol. Its IUPAC name is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
PubChem CID175327895
Molecular FormulaC18H26N4O4P+
Molecular Weight393.40 g/mol
Exact Mass393.17
IUPAC Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(CO[P+](=O)O)ccc1OC
InChIInChI=1S/C18H25N4O4P/c1-4-5-8-20-17-15(12(2)21-18(19)22-17)10-14-9-13(11-26-27(23)24)6-7-16(14)25-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H3-,19,20,21,22,23,24)/p+1
InChIKeyOYSHIMSEXGITTK-UHFFFAOYSA-O
XLogP3.34
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
CID 134572360
2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
4-N-butyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidine-2,4-diamine;4-N-butyl-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 158928527
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 134562866
3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
CID 134572646
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
(E)-3-[2-amino-6-(butylamino)-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]prop-2-enoic acid
CID 134562936
[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid
CID 66634716
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid
CID 163811545

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium (CID 175327895) is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium is CCCCNc1nc(N)nc(C)c1Cc1cc(CO[P+](=O)O)ccc1OC.
What is the InChIKey of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium?
The InChIKey is OYSHIMSEXGITTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N4O4P/c1-4-5-8-20-17-15(12(2)21-18(19)22-17)10-14-9-13(11-26-27(23)24)6-7-16(14)25-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H3-,19,20,21,22,23,24)/p+1.
What are the key properties of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium?
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium has a molecular weight of 393.40 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 175327895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).