N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide

C18H23N5O5S — CID 135705847

IUPACN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCOC)[nH]c2=O)cc1
InChIInChI=1S/C18H23N5O5S/c1-3-28-12-6-4-11(5-7-12)16(25)21-14-15(19)22-18(23-17(14)26)29-10-13(24)20-8-9-27-2/h4-7H,3,8-10H2,1-2H3,(H,20,24)(H,21,25)(H3,19,22,23,26)
InChIKeyMKGRYZRTSPQWQT-UHFFFAOYSA-N
MW421.48 g/mol
LogP0.86
Rot. Bonds10

About N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide

N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (PubChem CID 135705847) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
PubChem CID135705847
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCOC)[nH]c2=O)cc1
InChIInChI=1S/C18H23N5O5S/c1-3-28-12-6-4-11(5-7-12)16(25)21-14-15(19)22-18(23-17(14)26)29-10-13(24)20-8-9-27-2/h4-7H,3,8-10H2,1-2H3,(H,20,24)(H,21,25)(H3,19,22,23,26)
InChIKeyMKGRYZRTSPQWQT-UHFFFAOYSA-N
XLogP0.86
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700990
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The IUPAC name of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (CID 135705847) is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCOC)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The InChIKey is MKGRYZRTSPQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-3-28-12-6-4-11(5-7-12)16(25)21-14-15(19)22-18(23-17(14)26)29-10-13(24)20-8-9-27-2/h4-7H,3,8-10H2,1-2H3,(H,20,24)(H,21,25)(H3,19,22,23,26).
What are the key properties of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide has a molecular weight of 421.48 g/mol, XLogP of 0.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 135705847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).