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

C18H26N4O2P+ — CID 134572360

IUPAC[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc([P+](C)=O)ccc1OC
InChIInChI=1S/C18H26N4O2P/c1-5-6-9-20-17-15(12(2)21-18(19)22-17)11-13-10-14(25(4)23)7-8-16(13)24-3/h7-8,10H,5-6,9,11H2,1-4H3,(H3,19,20,21,22)/q+1
InChIKeyYTJHFHGHEIYORQ-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.26
Rot. Bonds8

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

[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium (PubChem CID 134572360) has the molecular formula C18H26N4O2P+ and a molecular weight of 361.41 g/mol. Its IUPAC name is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
PubChem CID134572360
Molecular FormulaC18H26N4O2P+
Molecular Weight361.41 g/mol
Exact Mass361.18
IUPAC Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc([P+](C)=O)ccc1OC
InChIInChI=1S/C18H26N4O2P/c1-5-6-9-20-17-15(12(2)21-18(19)22-17)11-13-10-14(25(4)23)7-8-16(13)24-3/h7-8,10H,5-6,9,11H2,1-4H3,(H3,19,20,21,22)/q+1
InChIKeyYTJHFHGHEIYORQ-UHFFFAOYSA-N
XLogP3.26
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]methoxy-hydroxy-oxophosphanium
CID 175327895
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
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 134562866
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
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
(E)-3-[2-amino-6-(butylamino)-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]prop-2-enoic acid
CID 134562936
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
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-[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
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium?
The IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium (CID 134572360) is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium.
What is the SMILES notation for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium?
The canonical SMILES for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium is CCCCNc1nc(N)nc(C)c1Cc1cc([P+](C)=O)ccc1OC.
What is the InChIKey of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium?
The InChIKey is YTJHFHGHEIYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2P/c1-5-6-9-20-17-15(12(2)21-18(19)22-17)11-13-10-14(25(4)23)7-8-16(13)24-3/h7-8,10H,5-6,9,11H2,1-4H3,(H3,19,20,21,22)/q+1.
What are the key properties of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium?
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium has a molecular weight of 361.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium is sourced from PubChem (CID 134572360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).