ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C23H30N10O3 — CID 91097150

IUPACethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-n3nc(N(c4ccccc4)N4CCOCC4)nc3N)ncn2)CC1
InChIInChI=1S/C23H30N10O3/c1-2-36-23(34)30-10-8-29(9-11-30)19-16-20(26-17-25-19)32-21(24)27-22(28-32)33(18-6-4-3-5-7-18)31-12-14-35-15-13-31/h3-7,16-17H,2,8-15H2,1H3,(H2,24,27,28)
InChIKeyULFBBGWMCXUNGO-UHFFFAOYSA-N
MW494.56 g/mol
LogP1.30
Rot. Bonds6

About ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 91097150) has the molecular formula C23H30N10O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID91097150
Molecular FormulaC23H30N10O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Nameethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-n3nc(N(c4ccccc4)N4CCOCC4)nc3N)ncn2)CC1
InChIInChI=1S/C23H30N10O3/c1-2-36-23(34)30-10-8-29(9-11-30)19-16-20(26-17-25-19)32-21(24)27-22(28-32)33(18-6-4-3-5-7-18)31-12-14-35-15-13-31/h3-7,16-17H,2,8-15H2,1H3,(H2,24,27,28)
InChIKeyULFBBGWMCXUNGO-UHFFFAOYSA-N
XLogP1.30
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 91097150) is ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-n3nc(N(c4ccccc4)N4CCOCC4)nc3N)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ULFBBGWMCXUNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O3/c1-2-36-23(34)30-10-8-29(9-11-30)19-16-20(26-17-25-19)32-21(24)27-22(28-32)33(18-6-4-3-5-7-18)31-12-14-35-15-13-31/h3-7,16-17H,2,8-15H2,1H3,(H2,24,27,28).
What are the key properties of ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[5-amino-3-(N-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91097150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).