[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate

C21H22ClN5O2S — CID 167222216

IUPAC[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C/C(=N/C)NOC=O)cc1
InChIInChI=1S/C21H22ClN5O2S/c1-4-16-13(2)24-21(17-9-10-18(22)30-17)26-20(16)25-15-7-5-14(6-8-15)11-19(23-3)27-29-12-28/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyJPSSADGWXBSIQA-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.72
Rot. Bonds8

About [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate

[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate (PubChem CID 167222216) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate.

Molecular Properties

Compound Name[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate
PubChem CID167222216
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C/C(=N/C)NOC=O)cc1
InChIInChI=1S/C21H22ClN5O2S/c1-4-16-13(2)24-21(17-9-10-18(22)30-17)26-20(16)25-15-7-5-14(6-8-15)11-19(23-3)27-29-12-28/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyJPSSADGWXBSIQA-UHFFFAOYSA-N
XLogP4.72
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate?
The IUPAC name of [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate (CID 167222216) is [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate.
What is the SMILES notation for [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate?
The canonical SMILES for [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C/C(=N/C)NOC=O)cc1.
What is the InChIKey of [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate?
The InChIKey is JPSSADGWXBSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-4-16-13(2)24-21(17-9-10-18(22)30-17)26-20(16)25-15-7-5-14(6-8-15)11-19(23-3)27-29-12-28/h5-10,12H,4,11H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate?
[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate has a molecular weight of 443.96 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate is sourced from PubChem (CID 167222216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).