ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

C20H24N4O4S — CID 92742747

IUPACethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](CC)C(=O)N2CCOc3ccc(C)cc32)nc1N
InChIInChI=1S/C20H24N4O4S/c1-4-16(29-20-22-11-13(17(21)23-20)19(26)27-5-2)18(25)24-8-9-28-15-7-6-12(3)10-14(15)24/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyBRAUNIWLMXLTJM-INIZCTEOSA-N
MW416.50 g/mol
LogP2.84
Rot. Bonds6

About ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 92742747) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID92742747
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](CC)C(=O)N2CCOc3ccc(C)cc32)nc1N
InChIInChI=1S/C20H24N4O4S/c1-4-16(29-20-22-11-13(17(21)23-20)19(26)27-5-2)18(25)24-8-9-28-15-7-6-12(3)10-14(15)24/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyBRAUNIWLMXLTJM-INIZCTEOSA-N
XLogP2.84
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 92742747) is ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@@H](CC)C(=O)N2CCOc3ccc(C)cc32)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BRAUNIWLMXLTJM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-16(29-20-22-11-13(17(21)23-20)19(26)27-5-2)18(25)24-8-9-28-15-7-6-12(3)10-14(15)24/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2S)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 92742747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).