(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide

C22H32N4O4 — CID 158368641

IUPAC(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CC)c1Cc1ccccc1OC.O=C=O
InChIInChI=1S/C21H32N4O2.CO2/c1-4-6-10-16(12-13-26)23-20-17(18(5-2)24-21(22)25-20)14-15-9-7-8-11-19(15)27-3;2-1-3/h7-9,11,16,26H,4-6,10,12-14H2,1-3H3,(H3,22,23,24,25);/t16-;/m0./s1
InChIKeyGUIJRVNCBIABFC-NTISSMGPSA-N
MW416.52 g/mol
LogP2.99
Rot. Bonds11

About (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide

(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide (PubChem CID 158368641) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide.

Molecular Properties

Compound Name(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide
PubChem CID158368641
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CC)c1Cc1ccccc1OC.O=C=O
InChIInChI=1S/C21H32N4O2.CO2/c1-4-6-10-16(12-13-26)23-20-17(18(5-2)24-21(22)25-20)14-15-9-7-8-11-19(15)27-3;2-1-3/h7-9,11,16,26H,4-6,10,12-14H2,1-3H3,(H3,22,23,24,25);/t16-;/m0./s1
InChIKeyGUIJRVNCBIABFC-NTISSMGPSA-N
XLogP2.99
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287626
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
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
6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287628
(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-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
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
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
(E)-3-[2-amino-6-(butylamino)-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]prop-2-enoic acid
CID 134562936
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
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 (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide?
The IUPAC name of (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide (CID 158368641) is (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide.
What is the SMILES notation for (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide?
The canonical SMILES for (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide is CCCC[C@@H](CCO)Nc1nc(N)nc(CC)c1Cc1ccccc1OC.O=C=O.
What is the InChIKey of (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide?
The InChIKey is GUIJRVNCBIABFC-NTISSMGPSA-N. The full InChI is InChI=1S/C21H32N4O2.CO2/c1-4-6-10-16(12-13-26)23-20-17(18(5-2)24-21(22)25-20)14-15-9-7-8-11-19(15)27-3;2-1-3/h7-9,11,16,26H,4-6,10,12-14H2,1-3H3,(H3,22,23,24,25);/t16-;/m0./s1.
What are the key properties of (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide?
(3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide has a molecular weight of 416.52 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-6-ethyl-5-[(2-methoxyphenyl)methyl]pyrimidin-4-yl]amino]heptan-1-ol;carbon dioxide is sourced from PubChem (CID 158368641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).