4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine

C23H34N8O2 — CID 146182627

IUPAC4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCC(CCOC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C23H34N8O2/c1-5-6-7-18(10-11-32-3)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)33-4)13-21-28-30-31-29-21/h8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H3,24,25,26,27)(H,28,29,30,31)
InChIKeyIMBAMCVXHNYVRS-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.08
Rot. Bonds13

About 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine

4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 146182627) has the molecular formula C23H34N8O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID146182627
Molecular FormulaC23H34N8O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC Name4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCC(CCOC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C23H34N8O2/c1-5-6-7-18(10-11-32-3)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)33-4)13-21-28-30-31-29-21/h8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H3,24,25,26,27)(H,28,29,30,31)
InChIKeyIMBAMCVXHNYVRS-UHFFFAOYSA-N
XLogP3.08
TPSA136.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 134562801
carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 158651102
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896
3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 134562838
2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
CID 134572323
3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 150375555
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
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
CID 134572346
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-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287628

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine (CID 146182627) is 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine is CCCCC(CCOC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.
What is the InChIKey of 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is IMBAMCVXHNYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2/c1-5-6-7-18(10-11-32-3)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)33-4)13-21-28-30-31-29-21/h8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H3,24,25,26,27)(H,28,29,30,31).
What are the key properties of 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 454.58 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 146182627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).