ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate

C27H39ClN9O3+ — CID 163401576

IUPACethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc([N+]4=CCN(C(/C=C(\N)Cl)=C(N)N)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C27H39ClN9O3/c1-4-39-26(38)24(17(2)3)21-14-23(34-40-21)36-7-5-18(6-8-36)19-15-32-27(33-16-19)37-11-9-35(10-12-37)20(25(30)31)13-22(28)29/h11,13-18,24H,4-10,12,29-31H2,1-3H3/q+1/b22-13-
InChIKeyXJGYSOCRWHRBOV-XKZIYDEJSA-N
MW573.12 g/mol
LogP2.31
Rot. Bonds9

About ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate

ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate (PubChem CID 163401576) has the molecular formula C27H39ClN9O3+ and a molecular weight of 573.12 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate
PubChem CID163401576
Molecular FormulaC27H39ClN9O3+
Molecular Weight573.12 g/mol
Exact Mass572.29
IUPAC Nameethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc([N+]4=CCN(C(/C=C(\N)Cl)=C(N)N)CC4)nc3)CC2)no1)C(C)C
InChIInChI=1S/C27H39ClN9O3/c1-4-39-26(38)24(17(2)3)21-14-23(34-40-21)36-7-5-18(6-8-36)19-15-32-27(33-16-19)37-11-9-35(10-12-37)20(25(30)31)13-22(28)29/h11,13-18,24H,4-10,12,29-31H2,1-3H3/q+1/b22-13-
InChIKeyXJGYSOCRWHRBOV-XKZIYDEJSA-N
XLogP2.31
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate (CID 163401576) is ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate is CCOC(=O)C(c1cc(N2CCC(c3cnc([N+]4=CCN(C(/C=C(\N)Cl)=C(N)N)CC4)nc3)CC2)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The InChIKey is XJGYSOCRWHRBOV-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H39ClN9O3/c1-4-39-26(38)24(17(2)3)21-14-23(34-40-21)36-7-5-18(6-8-36)19-15-32-27(33-16-19)37-11-9-35(10-12-37)20(25(30)31)13-22(28)29/h11,13-18,24H,4-10,12,29-31H2,1-3H3/q+1/b22-13-.
What are the key properties of ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate has a molecular weight of 573.12 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-[4-[2-[4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 163401576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).