6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine

C17H21ClN4O2S — CID 112862806

IUPAC6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2cc(Cl)ccc2C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-3-22(14-6-7-25(23,24)10-14)17-9-16(19-11-20-17)21-15-8-13(18)5-4-12(15)2/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,19,20,21)
InChIKeyLUSXQADLEPPBPN-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.20
Rot. Bonds5

About 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine

6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112862806) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112862806
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2cc(Cl)ccc2C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-3-22(14-6-7-25(23,24)10-14)17-9-16(19-11-20-17)21-15-8-13(18)5-4-12(15)2/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,19,20,21)
InChIKeyLUSXQADLEPPBPN-UHFFFAOYSA-N
XLogP3.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
N-(2,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352658
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (CID 112862806) is 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is CCN(c1cc(Nc2cc(Cl)ccc2C)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is LUSXQADLEPPBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-3-22(14-6-7-25(23,24)10-14)17-9-16(19-11-20-17)21-15-8-13(18)5-4-12(15)2/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,19,20,21).
What are the key properties of 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine has a molecular weight of 380.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).