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

C17H21ClN4O3S — CID 112862154

IUPAC6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H21ClN4O3S/c1-11-6-14(15(25-3)7-13(11)18)21-16-8-17(20-10-19-16)22(2)12-4-5-26(23,24)9-12/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyXJMVOKUXSNDTHE-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.81
Rot. Bonds5

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

6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112862154) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID112862154
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C17H21ClN4O3S/c1-11-6-14(15(25-3)7-13(11)18)21-16-8-17(20-10-19-16)22(2)12-4-5-26(23,24)9-12/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyXJMVOKUXSNDTHE-UHFFFAOYSA-N
XLogP2.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859540
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862055
6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861907
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (CID 112862154) is 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is COc1cc(Cl)c(C)cc1Nc1cc(N(C)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is XJMVOKUXSNDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-11-6-14(15(25-3)7-13(11)18)21-16-8-17(20-10-19-16)22(2)12-4-5-26(23,24)9-12/h6-8,10,12H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 396.90 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).