ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate

C21H30N6O4 — CID 42584005

IUPACethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](Nc1nc(NCCO)nc(N2CCOCC2)n1)c1ccc(C)cc1
InChIInChI=1S/C21H30N6O4/c1-3-31-18(29)14-17(16-6-4-15(2)5-7-16)23-20-24-19(22-8-11-28)25-21(26-20)27-9-12-30-13-10-27/h4-7,17,28H,3,8-14H2,1-2H3,(H2,22,23,24,25,26)/t17-/m0/s1
InChIKeyBTDJFUJSTKOPQR-KRWDZBQOSA-N
MW430.51 g/mol
LogP1.53
Rot. Bonds10

About ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate

ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 42584005) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
PubChem CID42584005
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Nameethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](Nc1nc(NCCO)nc(N2CCOCC2)n1)c1ccc(C)cc1
InChIInChI=1S/C21H30N6O4/c1-3-31-18(29)14-17(16-6-4-15(2)5-7-16)23-20-24-19(22-8-11-28)25-21(26-20)27-9-12-30-13-10-27/h4-7,17,28H,3,8-14H2,1-2H3,(H2,22,23,24,25,26)/t17-/m0/s1
InChIKeyBTDJFUJSTKOPQR-KRWDZBQOSA-N
XLogP1.53
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 3877386
ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 40884960
(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
CID 1261101
2-[[4-morpholin-4-yl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]amino]ethanol
CID 5112726
3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
CID 3242819
ethyl 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80783472
ethyl 2-[(4-cyano-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]acetate
CID 712287
4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazine-2-carbothioamide
CID 110178408
N-[2-[2-[2-[[4-(butan-2-ylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23787473
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583
2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]acetamide
CID 80769709
3-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80772383

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate (CID 42584005) is ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate is CCOC(=O)C[C@H](Nc1nc(NCCO)nc(N2CCOCC2)n1)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is BTDJFUJSTKOPQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-3-31-18(29)14-17(16-6-4-15(2)5-7-16)23-20-24-19(22-8-11-28)25-21(26-20)27-9-12-30-13-10-27/h4-7,17,28H,3,8-14H2,1-2H3,(H2,22,23,24,25,26)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate?
ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 430.51 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 42584005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).