N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C21H30N4O2S — CID 78847820

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c(C)nc(C(C)C)nc2SC)N(C)C)cc1
InChIInChI=1S/C21H30N4O2S/c1-13(2)19-23-14(3)18(21(24-19)28-7)20(26)22-12-17(25(4)5)15-8-10-16(27-6)11-9-15/h8-11,13,17H,12H2,1-7H3,(H,22,26)
InChIKeyIXIOIUWJZXOECD-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.67
Rot. Bonds8

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78847820) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78847820
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2c(C)nc(C(C)C)nc2SC)N(C)C)cc1
InChIInChI=1S/C21H30N4O2S/c1-13(2)19-23-14(3)18(21(24-19)28-7)20(26)22-12-17(25(4)5)15-8-10-16(27-6)11-9-15/h8-11,13,17H,12H2,1-7H3,(H,22,26)
InChIKeyIXIOIUWJZXOECD-UHFFFAOYSA-N
XLogP3.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78847820) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is COc1ccc(C(CNC(=O)c2c(C)nc(C(C)C)nc2SC)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is IXIOIUWJZXOECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-13(2)19-23-14(3)18(21(24-19)28-7)20(26)22-12-17(25(4)5)15-8-10-16(27-6)11-9-15/h8-11,13,17H,12H2,1-7H3,(H,22,26).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78847820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).