5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

C16H16Cl2N4O2 — CID 72929937

IUPAC5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESNC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1
InChIInChI=1S/C16H16Cl2N4O2/c17-12-2-1-3-13(18)10(12)6-14-20-7-11(15(23)21-14)16(24)22-5-4-9(19)8-22/h1-3,7,9H,4-6,8,19H2,(H,20,21,23)
InChIKeyBSUVINRFIOJEQS-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.84
Rot. Bonds3

About 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 72929937) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID72929937
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESNC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1
InChIInChI=1S/C16H16Cl2N4O2/c17-12-2-1-3-13(18)10(12)6-14-20-7-11(15(23)21-14)16(24)22-5-4-9(19)8-22/h1-3,7,9H,4-6,8,19H2,(H,20,21,23)
InChIKeyBSUVINRFIOJEQS-UHFFFAOYSA-N
XLogP1.84
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 72929937) is 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is NC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1.
What is the InChIKey of 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is BSUVINRFIOJEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c17-12-2-1-3-13(18)10(12)6-14-20-7-11(15(23)21-14)16(24)22-5-4-9(19)8-22/h1-3,7,9H,4-6,8,19H2,(H,20,21,23).
What are the key properties of 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 367.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopyrrolidine-1-carbonyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 72929937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).