methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate

C13H20N4O4 — CID 135268117

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)15-6-5-14-11-16-7-9(8-17-11)10(18)20-4/h7-8H,5-6H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyYHWWAZZZSRFTHJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.20
Rot. Bonds5

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 135268117) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
PubChem CID135268117
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)15-6-5-14-11-16-7-9(8-17-11)10(18)20-4/h7-8H,5-6H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyYHWWAZZZSRFTHJ-UHFFFAOYSA-N
XLogP1.20
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 70296682
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278697
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate (CID 135268117) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate is COC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)nc1.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is YHWWAZZZSRFTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(19)15-6-5-14-11-16-7-9(8-17-11)10(18)20-4/h7-8H,5-6H2,1-4H3,(H,15,19)(H,14,16,17).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 135268117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).