6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine

C23H36N4O3S — CID 153287626

IUPAC6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
SMILESCCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CC)c1Cc1cc(C)ccc1OC
InChIInChI=1S/C23H36N4O3S/c1-6-8-9-18(12-13-31(5,28)29)25-22-19(20(7-2)26-23(24)27-22)15-17-14-16(3)10-11-21(17)30-4/h10-11,14,18H,6-9,12-13,15H2,1-5H3,(H3,24,25,26,27)/t18-/m0/s1
InChIKeyGEFWFNPRCAPDHV-SFHVURJKSA-N
MW448.63 g/mol
LogP3.93
Rot. Bonds12

About 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine

6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine (PubChem CID 153287626) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
PubChem CID153287626
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
SMILESCCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CC)c1Cc1cc(C)ccc1OC
InChIInChI=1S/C23H36N4O3S/c1-6-8-9-18(12-13-31(5,28)29)25-22-19(20(7-2)26-23(24)27-22)15-17-14-16(3)10-11-21(17)30-4/h10-11,14,18H,6-9,12-13,15H2,1-5H3,(H3,24,25,26,27)/t18-/m0/s1
InChIKeyGEFWFNPRCAPDHV-SFHVURJKSA-N
XLogP3.93
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide
CID 158368641
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
[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
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
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
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
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-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine (CID 153287626) is 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine is CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CC)c1Cc1cc(C)ccc1OC.
What is the InChIKey of 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GEFWFNPRCAPDHV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-6-8-9-18(12-13-31(5,28)29)25-22-19(20(7-2)26-23(24)27-22)15-17-14-16(3)10-11-21(17)30-4/h10-11,14,18H,6-9,12-13,15H2,1-5H3,(H3,24,25,26,27)/t18-/m0/s1.
What are the key properties of 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine?
6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 448.63 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 153287626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).