4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid

C19H24N4O6 — CID 154905103

IUPAC4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
SMILESCOc1cc(OC)nc(-c2ccc(C(=O)NCC3(O)CCNC3)cc2)n1.O=CO
InChIInChI=1S/C18H22N4O4.CH2O2/c1-25-14-9-15(26-2)22-16(21-14)12-3-5-13(6-4-12)17(23)20-11-18(24)7-8-19-10-18;2-1-3/h3-6,9,19,24H,7-8,10-11H2,1-2H3,(H,20,23);1H,(H,2,3)
InChIKeyOAFZLEGCRQKSCY-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.32
Rot. Bonds6

About 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid

4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid (PubChem CID 154905103) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid.

Molecular Properties

Compound Name4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
PubChem CID154905103
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
SMILESCOc1cc(OC)nc(-c2ccc(C(=O)NCC3(O)CCNC3)cc2)n1.O=CO
InChIInChI=1S/C18H22N4O4.CH2O2/c1-25-14-9-15(26-2)22-16(21-14)12-3-5-13(6-4-12)17(23)20-11-18(24)7-8-19-10-18;2-1-3/h3-6,9,19,24H,7-8,10-11H2,1-2H3,(H,20,23);1H,(H,2,3)
InChIKeyOAFZLEGCRQKSCY-UHFFFAOYSA-N
XLogP0.32
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4,6-dimethoxypyrimidin-2-yl)-N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]benzamide
CID 126441939
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
CID 126431731
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745
4-(5-fluoro-2-methoxyphenyl)-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzamide
CID 126432956
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 121499472
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 154905723
methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate
CID 119067850
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-3-morpholin-4-ylbenzamide
CID 56894840
N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-4-piperidin-1-ylbenzamide
CID 99942311
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 118765598

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid?
The IUPAC name of 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid (CID 154905103) is 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid.
What is the SMILES notation for 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid?
The canonical SMILES for 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid is COc1cc(OC)nc(-c2ccc(C(=O)NCC3(O)CCNC3)cc2)n1.O=CO.
What is the InChIKey of 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid?
The InChIKey is OAFZLEGCRQKSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.CH2O2/c1-25-14-9-15(26-2)22-16(21-14)12-3-5-13(6-4-12)17(23)20-11-18(24)7-8-19-10-18;2-1-3/h3-6,9,19,24H,7-8,10-11H2,1-2H3,(H,20,23);1H,(H,2,3).
What are the key properties of 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid?
4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid has a molecular weight of 404.42 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid is sourced from PubChem (CID 154905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).