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

C23H34N8OS — CID 134562801

IUPAC5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
SMILESCCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C23H34N8OS/c1-5-6-7-18(10-11-33-4)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)32-3)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)/t18-/m0/s1
InChIKeyMXVXLIDIDQXYQH-SFHVURJKSA-N
MW470.65 g/mol
LogP3.79
Rot. Bonds13

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

5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine (PubChem CID 134562801) has the molecular formula C23H34N8OS and a molecular weight of 470.65 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
PubChem CID134562801
Molecular FormulaC23H34N8OS
Molecular Weight470.65 g/mol
Exact Mass470.26
IUPAC Name5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
SMILESCCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C23H34N8OS/c1-5-6-7-18(10-11-33-4)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)32-3)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)/t18-/m0/s1
InChIKeyMXVXLIDIDQXYQH-SFHVURJKSA-N
XLogP3.79
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
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
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896
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
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
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
6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287628
3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 134562866

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine is CCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.
What is the InChIKey of 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is MXVXLIDIDQXYQH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N8OS/c1-5-6-7-18(10-11-33-4)26-22-19(15(2)25-23(24)27-22)14-17-12-16(8-9-20(17)32-3)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)/t18-/m0/s1.
What are the key properties of 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 470.65 g/mol, XLogP of 3.79, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134562801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).