N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide

C19H26N5O4S+ — CID 135700990

IUPACN-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC[NH+]3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C19H25N5O4S/c1-2-28-14-5-3-13(4-6-14)17(25)21-15-16(20)22-19(23-18(15)26)29-12-9-24-7-10-27-11-8-24/h3-6H,2,7-12H2,1H3,(H,21,25)(H3,20,22,23,26)/p+1
InChIKeyMZYNUVFJKDQWON-UHFFFAOYSA-O
MW420.52 g/mol
LogP0.01
Rot. Bonds8

About N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide

N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (PubChem CID 135700990) has the molecular formula C19H26N5O4S+ and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
PubChem CID135700990
Molecular FormulaC19H26N5O4S+
Molecular Weight420.52 g/mol
Exact Mass420.17
IUPAC NameN-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC[NH+]3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C19H25N5O4S/c1-2-28-14-5-3-13(4-6-14)17(25)21-15-16(20)22-19(23-18(15)26)29-12-9-24-7-10-27-11-8-24/h3-6H,2,7-12H2,1H3,(H,21,25)(H3,20,22,23,26)/p+1
InChIKeyMZYNUVFJKDQWON-UHFFFAOYSA-O
XLogP0.01
TPSA123.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
CID 135714753
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700970
N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705858
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705847
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
CID 135700754
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The IUPAC name of N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (CID 135700990) is N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2c(N)nc(SCC[NH+]3CCOCC3)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The InChIKey is MZYNUVFJKDQWON-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N5O4S/c1-2-28-14-5-3-13(4-6-14)17(25)21-15-16(20)22-19(23-18(15)26)29-12-9-24-7-10-27-11-8-24/h3-6H,2,7-12H2,1H3,(H,21,25)(H3,20,22,23,26)/p+1.
What are the key properties of N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide has a molecular weight of 420.52 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 135700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).