N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide

C19H23N5O4S — CID 135900554

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O4S/c1-11-4-6-12(7-5-11)17(26)22-15-16(20)23-19(24-18(15)27)29-10-14(25)21-9-13-3-2-8-28-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyBMQRKTFMHRWIKW-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.30
Rot. Bonds7

About N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 135900554) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
PubChem CID135900554
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1
InChIInChI=1S/C19H23N5O4S/c1-11-4-6-12(7-5-11)17(26)22-15-16(20)23-19(24-18(15)27)29-10-14(25)21-9-13-3-2-8-28-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyBMQRKTFMHRWIKW-UHFFFAOYSA-N
XLogP1.30
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23410664
N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705811
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705810
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
N-[4-amino-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135705858
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide (CID 135900554) is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is BMQRKTFMHRWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-11-4-6-12(7-5-11)17(26)22-15-16(20)23-19(24-18(15)27)29-10-14(25)21-9-13-3-2-8-28-13/h4-7,13H,2-3,8-10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 135900554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).