ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide

C30H45N5O2S — CID 145396135

IUPACethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide
SMILESCC.CCNc1ncc(C(=O)N(CCC(C)CC)c2cccc(OC(CCNC)c3cccs3)c2)c(C)n1
InChIInChI=1S/C28H39N5O2S.C2H6/c1-6-20(3)14-16-33(27(34)24-19-31-28(30-7-2)32-21(24)4)22-10-8-11-23(18-22)35-25(13-15-29-5)26-12-9-17-36-26;1-2/h8-12,17-20,25,29H,6-7,13-16H2,1-5H3,(H,30,31,32);1-2H3
InChIKeyCTWGLYSJFPKFLF-UHFFFAOYSA-N
MW539.79 g/mol
LogP7.12
Rot. Bonds14

About ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide

ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide (PubChem CID 145396135) has the molecular formula C30H45N5O2S and a molecular weight of 539.79 g/mol. Its IUPAC name is ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Nameethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide
PubChem CID145396135
Molecular FormulaC30H45N5O2S
Molecular Weight539.79 g/mol
Exact Mass539.33
IUPAC Nameethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide
SMILESCC.CCNc1ncc(C(=O)N(CCC(C)CC)c2cccc(OC(CCNC)c3cccs3)c2)c(C)n1
InChIInChI=1S/C28H39N5O2S.C2H6/c1-6-20(3)14-16-33(27(34)24-19-31-28(30-7-2)32-21(24)4)22-10-8-11-23(18-22)35-25(13-15-29-5)26-12-9-17-36-26;1-2/h8-12,17-20,25,29H,6-7,13-16H2,1-5H3,(H,30,31,32);1-2H3
InChIKeyCTWGLYSJFPKFLF-UHFFFAOYSA-N
XLogP7.12
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide?
The IUPAC name of ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide (CID 145396135) is ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide?
The canonical SMILES for ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide is CC.CCNc1ncc(C(=O)N(CCC(C)CC)c2cccc(OC(CCNC)c3cccs3)c2)c(C)n1.
What is the InChIKey of ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide?
The InChIKey is CTWGLYSJFPKFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2S.C2H6/c1-6-20(3)14-16-33(27(34)24-19-31-28(30-7-2)32-21(24)4)22-10-8-11-23(18-22)35-25(13-15-29-5)26-12-9-17-36-26;1-2/h8-12,17-20,25,29H,6-7,13-16H2,1-5H3,(H,30,31,32);1-2H3.
What are the key properties of ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide?
ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide has a molecular weight of 539.79 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 145396135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).