methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H20N4O4 — CID 109300827

IUPACmethyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NCC2CCCO2)n1
InChIInChI=1S/C18H20N4O4/c1-25-17(24)13-6-2-3-7-14(13)21-16(23)15-8-9-19-18(22-15)20-11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyKQNRWAYKVLTPRZ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109300827) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109300827
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NCC2CCCO2)n1
InChIInChI=1S/C18H20N4O4/c1-25-17(24)13-6-2-3-7-14(13)21-16(23)15-8-9-19-18(22-15)20-11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyKQNRWAYKVLTPRZ-UHFFFAOYSA-N
XLogP2.11
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300782
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300853
N-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300819
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
2-[(2-methoxyphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300891
2-(2-chloroanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300970
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112870128
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109318322
N-(2-ethylphenyl)-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324607
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109300827) is methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccnc(NCC2CCCO2)n1.
What is the InChIKey of methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is KQNRWAYKVLTPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-17(24)13-6-2-3-7-14(13)21-16(23)15-8-9-19-18(22-15)20-11-12-5-4-10-26-12/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,23)(H,19,20,22).
What are the key properties of methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109300827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).