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

C17H21ClN4O2S — CID 112862055

IUPAC6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(NCCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-22(15-7-9-25(23,24)11-15)17-10-16(20-12-21-17)19-8-6-13-2-4-14(18)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,20,21)
InChIKeySFTBPGITJOLQJH-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.41
Rot. Bonds6

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

6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112862055) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID112862055
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(NCCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-22(15-7-9-25(23,24)11-15)17-10-16(20-12-21-17)19-8-6-13-2-4-14(18)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,20,21)
InChIKeySFTBPGITJOLQJH-UHFFFAOYSA-N
XLogP2.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109348683
6-N-[2-(4-chlorophenyl)ethyl]-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112862527
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109351895
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112922013
N-[(4-chlorophenyl)methyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109156987
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (CID 112862055) is 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is CN(c1cc(NCCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is SFTBPGITJOLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-22(15-7-9-25(23,24)11-15)17-10-16(20-12-21-17)19-8-6-13-2-4-14(18)5-3-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,20,21).
What are the key properties of 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 380.90 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).