ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate

C18H25N5O4S — CID 136685012

IUPACethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2c(C(=O)OCC)cnn2C)n1
InChIInChI=1S/C18H25N5O4S/c1-5-8-11-9-14(24)21-18(20-11)28-13(6-2)16(25)22-15-12(10-19-23(15)4)17(26)27-7-3/h9-10,13H,5-8H2,1-4H3,(H,22,25)(H,20,21,24)
InChIKeyAKXTZKUBFCTIJL-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.14
Rot. Bonds9

About ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate (PubChem CID 136685012) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate
PubChem CID136685012
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Nameethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate
SMILESCCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2c(C(=O)OCC)cnn2C)n1
InChIInChI=1S/C18H25N5O4S/c1-5-8-11-9-14(24)21-18(20-11)28-13(6-2)16(25)22-15-12(10-19-23(15)4)17(26)27-7-3/h9-10,13H,5-8H2,1-4H3,(H,22,25)(H,20,21,24)
InChIKeyAKXTZKUBFCTIJL-UHFFFAOYSA-N
XLogP2.14
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate with MolForge

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Related Compounds

(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684872
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135474967
ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 21013544
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 136684415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate (CID 136685012) is ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate is CCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2c(C(=O)OCC)cnn2C)n1.
What is the InChIKey of ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate?
The InChIKey is AKXTZKUBFCTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-5-8-11-9-14(24)21-18(20-11)28-13(6-2)16(25)22-15-12(10-19-23(15)4)17(26)27-7-3/h9-10,13H,5-8H2,1-4H3,(H,22,25)(H,20,21,24).
What are the key properties of ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 136685012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).