methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate

C19H24N10O4 — CID 135373122

IUPACmethyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
SMILESCOC(=O)CCOCCNC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1
InChIInChI=1S/C19H24N10O4/c1-32-16(30)2-8-33-9-3-21-17(31)14-10-22-18(23-11-14)28-4-6-29(7-5-28)19-24-12-15(13-25-19)26-27-20/h10-13H,2-9H2,1H3,(H,21,31)
InChIKeyRWTDBEHZNXANIV-UHFFFAOYSA-N
MW456.47 g/mol
LogP0.84
Rot. Bonds10

About methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate

methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate (PubChem CID 135373122) has the molecular formula C19H24N10O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
PubChem CID135373122
Molecular FormulaC19H24N10O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Namemethyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
SMILESCOC(=O)CCOCCNC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1
InChIInChI=1S/C19H24N10O4/c1-32-16(30)2-8-33-9-3-21-17(31)14-10-22-18(23-11-14)28-4-6-29(7-5-28)19-24-12-15(13-25-19)26-27-20/h10-13H,2-9H2,1H3,(H,21,31)
InChIKeyRWTDBEHZNXANIV-UHFFFAOYSA-N
XLogP0.84
TPSA171.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate (CID 135373122) is methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate is COC(=O)CCOCCNC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1.
What is the InChIKey of methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate?
The InChIKey is RWTDBEHZNXANIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N10O4/c1-32-16(30)2-8-33-9-3-21-17(31)14-10-22-18(23-11-14)28-4-6-29(7-5-28)19-24-12-15(13-25-19)26-27-20/h10-13H,2-9H2,1H3,(H,21,31).
What are the key properties of methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate?
methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate has a molecular weight of 456.47 g/mol, XLogP of 0.84, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate is sourced from PubChem (CID 135373122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).