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

C19H26N4O3S — CID 112918189

IUPAC2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1nc(C)cc(NCc2ccccc2OC)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-4-23(16-9-10-27(24,25)13-16)19-21-14(2)11-18(22-19)20-12-15-7-5-6-8-17(15)26-3/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyNAQQQHAWOWSDOJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.42
Rot. Bonds7

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

2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112918189) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112918189
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1nc(C)cc(NCc2ccccc2OC)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-4-23(16-9-10-27(24,25)13-16)19-21-14(2)11-18(22-19)20-12-15-7-5-6-8-17(15)26-3/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyNAQQQHAWOWSDOJ-UHFFFAOYSA-N
XLogP2.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
N-(1,1-dioxothiolan-3-yl)-5-[(2-methoxyphenyl)methylamino]-N-methylpyrazine-2-carboxamide
CID 109282293
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112910881
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894452
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112918204
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954123

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 112918189) is 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is CCN(c1nc(C)cc(NCc2ccccc2OC)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is NAQQQHAWOWSDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-23(16-9-10-27(24,25)13-16)19-21-14(2)11-18(22-19)20-12-15-7-5-6-8-17(15)26-3/h5-8,11,16H,4,9-10,12-13H2,1-3H3,(H,20,21,22).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 390.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).