methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

C18H20N4O4 — CID 109252629

IUPACmethyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCC3CCCO3)nc2)c1
InChIInChI=1S/C18H20N4O4/c1-25-17(24)12-4-2-5-14(8-12)22-16(23)13-9-19-18(20-10-13)21-11-15-6-3-7-26-15/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyPIKLGNXEKJPRHT-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.11
Rot. Bonds6

About methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109252629) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109252629
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCC3CCCO3)nc2)c1
InChIInChI=1S/C18H20N4O4/c1-25-17(24)12-4-2-5-14(8-12)22-16(23)13-9-19-18(20-10-13)21-11-15-6-3-7-26-15/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyPIKLGNXEKJPRHT-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

Analyze methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252625
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492
N-(4-chlorophenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252599
2-(oxolan-2-ylmethylamino)-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 109252640
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
methyl 3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoate
CID 41442893
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
N-(3-methoxypropyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109251671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109252629) is methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(NCC3CCCO3)nc2)c1.
What is the InChIKey of methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is PIKLGNXEKJPRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-17(24)12-4-2-5-14(8-12)22-16(23)13-9-19-18(20-10-13)21-11-15-6-3-7-26-15/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-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 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109252629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).