2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide

C16H15Cl2N3O2S — CID 97151067

IUPAC2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCSC1)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H15Cl2N3O2S/c17-12-2-1-3-13(18)10(12)6-14-19-7-11(16(23)21-14)15(22)20-9-4-5-24-8-9/h1-3,7,9H,4-6,8H2,(H,20,22)(H,19,21,23)/t9-/m0/s1
InChIKeyJTLDHRMPUYTXCL-VIFPVBQESA-N
MW384.29 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide

2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide (PubChem CID 97151067) has the molecular formula C16H15Cl2N3O2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide
PubChem CID97151067
Molecular FormulaC16H15Cl2N3O2S
Molecular Weight384.29 g/mol
Exact Mass383.03
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCSC1)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H15Cl2N3O2S/c17-12-2-1-3-13(18)10(12)6-14-19-7-11(16(23)21-14)15(22)20-9-4-5-24-8-9/h1-3,7,9H,4-6,8H2,(H,20,22)(H,19,21,23)/t9-/m0/s1
InChIKeyJTLDHRMPUYTXCL-VIFPVBQESA-N
XLogP2.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide (CID 97151067) is 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide is O=C(N[C@H]1CCSC1)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide?
The InChIKey is JTLDHRMPUYTXCL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15Cl2N3O2S/c17-12-2-1-3-13(18)10(12)6-14-19-7-11(16(23)21-14)15(22)20-9-4-5-24-8-9/h1-3,7,9H,4-6,8H2,(H,20,22)(H,19,21,23)/t9-/m0/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide has a molecular weight of 384.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[(3S)-thiolan-3-yl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97151067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).