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

C16H17Cl2N3O3 — CID 70743432

IUPAC2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H17Cl2N3O3/c1-2-9(8-22)20-15(23)11-7-19-14(21-16(11)24)6-10-12(17)4-3-5-13(10)18/h3-5,7,9,22H,2,6,8H2,1H3,(H,20,23)(H,19,21,24)/t9-/m0/s1
InChIKeyVJWBXIZCGZXFAP-VIFPVBQESA-N
MW370.24 g/mol
LogP2.17
Rot. Bonds6

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

2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70743432) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70743432
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C16H17Cl2N3O3/c1-2-9(8-22)20-15(23)11-7-19-14(21-16(11)24)6-10-12(17)4-3-5-13(10)18/h3-5,7,9,22H,2,6,8H2,1H3,(H,20,23)(H,19,21,24)/t9-/m0/s1
InChIKeyVJWBXIZCGZXFAP-VIFPVBQESA-N
XLogP2.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70743432) is 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CC[C@@H](CO)NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is VJWBXIZCGZXFAP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-2-9(8-22)20-15(23)11-7-19-14(21-16(11)24)6-10-12(17)4-3-5-13(10)18/h3-5,7,9,22H,2,6,8H2,1H3,(H,20,23)(H,19,21,24)/t9-/m0/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 370.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-hydroxybutan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70743432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).