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

C21H30N8OS — CID 134572346

IUPAC5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
SMILESCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(-c2nn[nH]n2)ccc1OC
InChIInChI=1S/C21H30N8OS/c1-5-6-16(9-10-31-4)24-20-17(13(2)23-21(22)25-20)12-15-11-14(7-8-18(15)30-3)19-26-28-29-27-19/h7-8,11,16H,5-6,9-10,12H2,1-4H3,(H3,22,23,24,25)(H,26,27,28,29)/t16-/m0/s1
InChIKeyATSGPIWVLAMECJ-INIZCTEOSA-N
MW442.59 g/mol
LogP3.48
Rot. Bonds11

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

5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine (PubChem CID 134572346) has the molecular formula C21H30N8OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
PubChem CID134572346
Molecular FormulaC21H30N8OS
Molecular Weight442.59 g/mol
Exact Mass442.23
IUPAC Name5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
SMILESCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(-c2nn[nH]n2)ccc1OC
InChIInChI=1S/C21H30N8OS/c1-5-6-16(9-10-31-4)24-20-17(13(2)23-21(22)25-20)12-15-11-14(7-8-18(15)30-3)19-26-28-29-27-19/h7-8,11,16H,5-6,9-10,12H2,1-4H3,(H3,22,23,24,25)(H,26,27,28,29)/t16-/m0/s1
InChIKeyATSGPIWVLAMECJ-INIZCTEOSA-N
XLogP3.48
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896
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
3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
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
6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287628
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
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 134562866
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine is CCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(-c2nn[nH]n2)ccc1OC.
What is the InChIKey of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is ATSGPIWVLAMECJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N8OS/c1-5-6-16(9-10-31-4)24-20-17(13(2)23-21(22)25-20)12-15-11-14(7-8-18(15)30-3)19-26-28-29-27-19/h7-8,11,16H,5-6,9-10,12H2,1-4H3,(H3,22,23,24,25)(H,26,27,28,29)/t16-/m0/s1.
What are the key properties of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 442.59 g/mol, XLogP of 3.48, 11 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-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134572346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).