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

C21H27N5O4S — CID 135705858

IUPACN-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-30-15-10-8-13(9-11-15)19(28)24-17-18(22)25-21(26-20(17)29)31-12-16(27)23-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyYTGCGXGRCGWYMX-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.54
Rot. Bonds8

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

N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (PubChem CID 135705858) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
PubChem CID135705858
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C21H27N5O4S/c1-2-30-15-10-8-13(9-11-15)19(28)24-17-18(22)25-21(26-20(17)29)31-12-16(27)23-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyYTGCGXGRCGWYMX-UHFFFAOYSA-N
XLogP2.54
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide with MolForge

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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-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705847
N-(4-amino-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)-4-ethoxybenzamide
CID 135700974
N-[4-amino-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700990
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135900554
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-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826
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-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The IUPAC name of N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide (CID 135705858) is N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC3CCCCC3)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
The InChIKey is YTGCGXGRCGWYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-2-30-15-10-8-13(9-11-15)19(28)24-17-18(22)25-21(26-20(17)29)31-12-16(27)23-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide?
N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide has a molecular weight of 445.55 g/mol, XLogP of 2.54, 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-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 135705858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).