4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine

C18H23ClN4O2S — CID 112922013

IUPAC4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2cccc(Cl)c2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H23ClN4O2S/c1-13-10-17(20-8-6-14-4-3-5-15(19)11-14)22-18(21-13)23(2)16-7-9-26(24,25)12-16/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,20,21,22)
InChIKeyMAYIKGUBBKGINI-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.72
Rot. Bonds6

About 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine

4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 112922013) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID112922013
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2cccc(Cl)c2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H23ClN4O2S/c1-13-10-17(20-8-6-14-4-3-5-15(19)11-14)22-18(21-13)23(2)16-7-9-26(24,25)12-16/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,20,21,22)
InChIKeyMAYIKGUBBKGINI-UHFFFAOYSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112913456
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331451
2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917093
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862055
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112922084
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954983
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine (CID 112922013) is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine is Cc1cc(NCCc2cccc(Cl)c2)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is MAYIKGUBBKGINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-13-10-17(20-8-6-14-4-3-5-15(19)11-14)22-18(21-13)23(2)16-7-9-26(24,25)12-16/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,20,21,22).
What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine?
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 394.93 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112922013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).