3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

C16H20ClN5O — CID 50944592

IUPAC3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1cc(N(C)C)nc(NCCNC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C16H20ClN5O/c1-11-9-14(22(2)3)21-16(20-11)19-8-7-18-15(23)12-5-4-6-13(17)10-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyHFRZNQXIRWHWPN-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.35
Rot. Bonds6

About 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 50944592) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID50944592
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1cc(N(C)C)nc(NCCNC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C16H20ClN5O/c1-11-9-14(22(2)3)21-16(20-11)19-8-7-18-15(23)12-5-4-6-13(17)10-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyHFRZNQXIRWHWPN-UHFFFAOYSA-N
XLogP2.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295423
4-(dimethylamino)-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295420
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121075329
4-cyano-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295422
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122295436
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075572
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 121075291
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]quinoxaline-2-carboxamide
CID 122295415
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122295416
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyltriazole-4-carboxamide
CID 122295428
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 122295413
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122295487

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (CID 50944592) is 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is Cc1cc(N(C)C)nc(NCCNC(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is HFRZNQXIRWHWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-11-9-14(22(2)3)21-16(20-11)19-8-7-18-15(23)12-5-4-6-13(17)10-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)(H,19,20,21).
What are the key properties of 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 333.82 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 50944592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).