1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine

C18H19N7OS — CID 135460577

IUPAC1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCCc1ccc(N/C(N)=N/c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N7OS/c1-2-12-4-6-13(7-5-12)22-16(19)25-17-23-14(10-15(26)24-17)11-27-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26)
InChIKeyONSKSSKMZFBGNV-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.47
Rot. Bonds6

About 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine

1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135460577) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135460577
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCCc1ccc(N/C(N)=N/c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N7OS/c1-2-12-4-6-13(7-5-12)22-16(19)25-17-23-14(10-15(26)24-17)11-27-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26)
InChIKeyONSKSSKMZFBGNV-UHFFFAOYSA-N
XLogP2.47
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine (CID 135460577) is 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine is CCc1ccc(N/C(N)=N/c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is ONSKSSKMZFBGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-2-12-4-6-13(7-5-12)22-16(19)25-17-23-14(10-15(26)24-17)11-27-18-20-8-3-9-21-18/h3-10H,2,11H2,1H3,(H4,19,22,23,24,25,26).
What are the key properties of 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine?
1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 381.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135460577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).