methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C17H21N5O3 — CID 109252806

IUPACmethyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)NCCN(C)C)cn2)c1
InChIInChI=1S/C17H21N5O3/c1-22(2)8-7-18-15(23)13-10-19-17(20-11-13)21-14-6-4-5-12(9-14)16(24)25-3/h4-6,9-11H,7-8H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyQPTCAPUKAUKNLC-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109252806) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109252806
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)NCCN(C)C)cn2)c1
InChIInChI=1S/C17H21N5O3/c1-22(2)8-7-18-15(23)13-10-19-17(20-11-13)21-14-6-4-5-12(9-14)16(24)25-3/h4-6,9-11H,7-8H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyQPTCAPUKAUKNLC-UHFFFAOYSA-N
XLogP1.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
CID 109104143
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
2-(3-acetylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251797
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyanilino)pyrimidine-5-carboxamide
CID 109252791
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252849
methyl 3-[[5-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109153389
N-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 109251488
2-(3,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253477

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109252806) is methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)NCCN(C)C)cn2)c1.
What is the InChIKey of methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is QPTCAPUKAUKNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-22(2)8-7-18-15(23)13-10-19-17(20-11-13)21-14-6-4-5-12(9-14)16(24)25-3/h4-6,9-11H,7-8H2,1-3H3,(H,18,23)(H,19,20,21).
What are the key properties of methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 343.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109252806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).